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

C20H13ClN2O3S3 — CID 126842918

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

3-chloro-N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 126842918) has the molecular formula C20H13ClN2O3S3 and a molecular weight of 460.99 g/mol. Its IUPAC name is 3-chloro-N-[(5Z)-5-[(4-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-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 126842918
• Molecular Formula: C20H13ClN2O3S3
• Molecular Weight: 460.99 g/mol
• Exact Mass: 459.98
• IUPAC Name: 3-chloro-N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(NC(=O)c3sc4ccccc4c3Cl)C2=O)cc1
• InChI: InChI=1S/C20H13ClN2O3S3/c1-26-12-8-6-11(7-9-12)10-15-19(25)23(20(27)29-15)22-18(24)17-16(21)13-4-2-3-5-14(13)28-17/h2-10H,1H3,(H,22,24)/b15-10-
• InChIKey: JLJHWIXMXGFJRW-GDNBJRDFSA-N
• XLogP: 5.11
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.99
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-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-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 126842918) is 3-chloro-N-[(5Z)-5-[(4-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-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-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide is COc1ccc(/C=C2\SC(=S)N(NC(=O)c3sc4ccccc4c3Cl)C2=O)cc1.

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

The InChIKey is JLJHWIXMXGFJRW-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H13ClN2O3S3/c1-26-12-8-6-11(7-9-12)10-15-19(25)23(20(27)29-15)22-18(24)17-16(21)13-4-2-3-5-14(13)28-17/h2-10H,1H3,(H,22,24)/b15-10-.

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

3-chloro-N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 460.99 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126842918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).