5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

C25H29ClN2O5S3 — CID 4006881

About 5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (PubChem CID 4006881) has the molecular formula C25H29ClN2O5S3 and a molecular weight of 569.17 g/mol. Its IUPAC name is 5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
• PubChem CID: 4006881
• Molecular Formula: C25H29ClN2O5S3
• Molecular Weight: 569.17 g/mol
• Exact Mass: 568.09
• IUPAC Name: 5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
• SMILES: C=CCN1C(=O)C(=Cc2ccc(OC)c(OCCCCCCC)c2)SC1=NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H29ClN2O5S3/c1-4-6-7-8-9-15-33-20-16-18(10-11-19(20)32-3)17-21-24(29)28(14-5-2)25(34-21)27-36(30,31)23-13-12-22(26)35-23/h5,10-13,16-17H,2,4,6-9,14-15H2,1,3H3
• InChIKey: QEWWPFOLEUTGNW-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.17
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The IUPAC name of 5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (CID 4006881) is 5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is C=CCN1C(=O)C(=Cc2ccc(OC)c(OCCCCCCC)c2)SC1=NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The InChIKey is QEWWPFOLEUTGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5S3/c1-4-6-7-8-9-15-33-20-16-18(10-11-19(20)32-3)17-21-24(29)28(14-5-2)25(34-21)27-36(30,31)23-13-12-22(26)35-23/h5,10-13,16-17H,2,4,6-9,14-15H2,1,3H3.

What are the key properties of 5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 569.17 g/mol, XLogP of 6.61, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 4006881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).