3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide

C20H13ClN2O4S3 — CID 126842920

About 3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 126842920) has the molecular formula C20H13ClN2O4S3 and a molecular weight of 476.99 g/mol. Its IUPAC name is 3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 126842920
• Molecular Formula: C20H13ClN2O4S3
• Molecular Weight: 476.99 g/mol
• Exact Mass: 475.97
• IUPAC Name: 3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: COc1cc(/C=C2\SC(=S)N(NC(=O)c3sc4ccccc4c3Cl)C2=O)ccc1O
• InChI: InChI=1S/C20H13ClN2O4S3/c1-27-13-8-10(6-7-12(13)24)9-15-19(26)23(20(28)30-15)22-18(25)17-16(21)11-4-2-3-5-14(11)29-17/h2-9,24H,1H3,(H,22,25)/b15-9-
• InChIKey: DQIKJORLRWFRLD-DHDCSXOGSA-N
• XLogP: 4.82
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.99
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 126842920) is 3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide is COc1cc(/C=C2\SC(=S)N(NC(=O)c3sc4ccccc4c3Cl)C2=O)ccc1O.

What is the InChIKey of 3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is DQIKJORLRWFRLD-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H13ClN2O4S3/c1-27-13-8-10(6-7-12(13)24)9-15-19(26)23(20(28)30-15)22-18(25)17-16(21)11-4-2-3-5-14(11)29-17/h2-9,24H,1H3,(H,22,25)/b15-9-.

What are the key properties of 3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 476.99 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126842920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).