N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

C24H22N2O5S3 — CID 4002973

About N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (PubChem CID 4002973) has the molecular formula C24H22N2O5S3 and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
• PubChem CID: 4002973
• Molecular Formula: C24H22N2O5S3
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.07
• IUPAC Name: N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
• SMILES: CCN1C(=O)C(=Cc2ccc(OC)c(OCc3ccccc3)c2)SC1=NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C24H22N2O5S3/c1-3-26-23(27)21(33-24(26)25-34(28,29)22-10-7-13-32-22)15-18-11-12-19(30-2)20(14-18)31-16-17-8-5-4-6-9-17/h4-15H,3,16H2,1-2H3
• InChIKey: KHAIXCDEDYWRMR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The IUPAC name of N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (CID 4002973) is N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

What is the SMILES notation for N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The canonical SMILES for N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is CCN1C(=O)C(=Cc2ccc(OC)c(OCc3ccccc3)c2)SC1=NS(=O)(=O)c1cccs1.

What is the InChIKey of N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The InChIKey is KHAIXCDEDYWRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S3/c1-3-26-23(27)21(33-24(26)25-34(28,29)22-10-7-13-32-22)15-18-11-12-19(30-2)20(14-18)31-16-17-8-5-4-6-9-17/h4-15H,3,16H2,1-2H3.

What are the key properties of N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 514.65 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 4002973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).