[4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C29H21Cl2NO5S3 — CID 44614965

About [4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 44614965) has the molecular formula C29H21Cl2NO5S3 and a molecular weight of 630.60 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 44614965
• Molecular Formula: C29H21Cl2NO5S3
• Molecular Weight: 630.60 g/mol
• Exact Mass: 629.00
• IUPAC Name: [4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
• SMILES: COc1ccc(CCN2C(=O)/C(=C/c3ccc(OC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)SC2=S)cc1OC
• InChI: InChI=1S/C29H21Cl2NO5S3/c1-35-21-10-5-17(13-22(21)36-2)11-12-32-27(33)24(40-29(32)38)14-16-3-7-19(8-4-16)37-28(34)26-25(31)20-9-6-18(30)15-23(20)39-26/h3-10,13-15H,11-12H2,1-2H3/b24-14-
• InChIKey: WACHOIFFBFIUKM-OYKKKHCWSA-N
• XLogP: 7.89
• TPSA: 65.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 44614965) is [4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is COc1ccc(CCN2C(=O)/C(=C/c3ccc(OC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)SC2=S)cc1OC.

What is the InChIKey of [4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The InChIKey is WACHOIFFBFIUKM-OYKKKHCWSA-N. The full InChI is InChI=1S/C29H21Cl2NO5S3/c1-35-21-10-5-17(13-22(21)36-2)11-12-32-27(33)24(40-29(32)38)14-16-3-7-19(8-4-16)37-28(34)26-25(31)20-9-6-18(30)15-23(20)39-26/h3-10,13-15H,11-12H2,1-2H3/b24-14-.

What are the key properties of [4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

[4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 630.60 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 44614965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).