ethyl 2-[[2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Basic information
- CAS
6249-98-5- Standard SMILES
CCOCCn1c(=NC(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)sc2cc(Br)ccc21- InChIKey
XEZNGMWBWIEEBF-UHFFFAOYSA-N- Molecular formula
- C27H32BrN3O5S3
- Average molar mass
- 654.7 g/mol
- Monoisotopic mass
- 653.06875
Names & identifiers
- Preferred name
- ethyl 2-[[2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[[2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Names & synonyms
6249-98-5ethyl 2-[[2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateDTXSID80409895Ethyl 2-{2-[(2-{(Z)-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl)sulfanyl]acetamido}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Database identifiers
- CAS
6249-98-5- PubChem CID
- 5206465
- DTXSID
DTXSID80409895
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 176 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 897
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…