(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Basic information
- CAS
1019776-32-9- Standard SMILES
O=C1/C(=C/c2c(NCC3CCCO3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc2c(c1)OCO2- InChIKey
IMPOSTVHAGFZGF-JAIQZWGSSA-N- Molecular formula
- C25H22N4O5S2
- Average molar mass
- 522.6 g/mol
- Monoisotopic mass
- 522.10316216
Names & identifiers
- Preferred name
- (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
- IUPAC
- (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
- English name
- (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
- Molecular formula
- C25H22N4O5S2
- Molecular weight
- 522.6
Names & synonyms
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one1019776-32-9(Z)-3-(benzo[d][1,3]dioxol-5-ylmethyl)-5-((4-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)-4H-pyrido[1,2-a]pyrimidin-3-yl)methylene)-2-thioxothiazolidin-4-oneSCHEMBL4144012STK794016AKOS001662451AKOS0160560683-{(Z)-[3-(1,3-BENZODIOXOL-5-YLMETHYL)-4-OXO-2-THIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-[(TETRAHYDRO-2-FURANYLMETHYL)AMINO]-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE3-{(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-2-[(tetrahydrofuran-2-ylmethyl)amino]-4H-pyrido[1,2-a]pyrimidin-4-one4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-2-[[(tetrahydro-2-furanyl)methyl]amino]-
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,130
Physicochemical properties
- Boiling point
- 611.3 · 611.3±65.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 0.85 · 0.85±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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