diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate
Basic information
- CAS
5968-99-0- Standard SMILES
CCOC(=O)C(C(=O)OCC)=C1Sc2ccccc2N1C- InChIKey
GUXDETKWUGYWHI-UHFFFAOYSA-N- Molecular formula
- C15H17NO4S
- Average molar mass
- 307.4 g/mol
- Monoisotopic mass
- 307.0878292
Names & identifiers
- Preferred name
- diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate
- IUPAC
- diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioate
Names & synonyms
5968-99-064806-65-1diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)malonatediethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate1,3-diethyl 2-(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)propanedioateCBMicro_005815DTXSID10366689diethyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)propanedioateSMSF0010299AKOS000581648CB07960BIM-0005762.P001
Show more names
ST50250465F1407-0256diethyl 2-(3-methylbenzo[d]thiazol-2(3H)-ylidene)malonateDIETHYL 2-(3-METHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)MALONATEdiethyl 2-(3-methyl-3-hydrobenzothiazol-2-ylidene)propane-1,3-dioate
Database identifiers
- CAS
5968-99-0、64806-65-1- PubChem CID
- 2138685
- DTXSID
DTXSID10366689- EC Number
- 140-657-1
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 429
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, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, 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%)
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Related reactions
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Compound notes
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