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

C18H15ClN2O4S3 — CID 3527620

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

5-chloro-N-[5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (PubChem CID 3527620) has the molecular formula C18H15ClN2O4S3 and a molecular weight of 454.98 g/mol. Its IUPAC name is 5-chloro-N-[5-[(3-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-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
• PubChem CID: 3527620
• Molecular Formula: C18H15ClN2O4S3
• Molecular Weight: 454.98 g/mol
• Exact Mass: 453.99
• IUPAC Name: 5-chloro-N-[5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
• SMILES: C=CCN1C(=O)C(=Cc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C18H15ClN2O4S3/c1-3-9-21-17(22)14(11-12-5-4-6-13(10-12)25-2)26-18(21)20-28(23,24)16-8-7-15(19)27-16/h3-8,10-11H,1,9H2,2H3
• InChIKey: VNSDQYDPQHZMRW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 76.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.98
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-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-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (CID 3527620) is 5-chloro-N-[5-[(3-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-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-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is C=CCN1C(=O)C(=Cc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is VNSDQYDPQHZMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4S3/c1-3-9-21-17(22)14(11-12-5-4-6-13(10-12)25-2)26-18(21)20-28(23,24)16-8-7-15(19)27-16/h3-8,10-11H,1,9H2,2H3.

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

5-chloro-N-[5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 454.98 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 3527620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).