N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

C18H15ClN2O2S3 — CID 1396316

About N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (PubChem CID 1396316) has the molecular formula C18H15ClN2O2S3 and a molecular weight of 422.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 1396316
• Molecular Formula: C18H15ClN2O2S3
• Molecular Weight: 422.98 g/mol
• Exact Mass: 422.00
• IUPAC Name: N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
• SMILES: O=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccccc1Cl
• InChI: InChI=1S/C18H15ClN2O2S3/c19-13-6-1-2-7-14(13)20-16(22)8-3-9-21-17(23)15(26-18(21)24)11-12-5-4-10-25-12/h1-2,4-7,10-11H,3,8-9H2,(H,20,22)
• InChIKey: KSPANLMQVCFGIU-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.98
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (CID 1396316) is N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccccc1Cl.

What is the InChIKey of N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is KSPANLMQVCFGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S3/c19-13-6-1-2-7-14(13)20-16(22)8-3-9-21-17(23)15(26-18(21)24)11-12-5-4-10-25-12/h1-2,4-7,10-11H,3,8-9H2,(H,20,22).

What are the key properties of N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 422.98 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 1396316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).