4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C25H24ClN3O3S2 — CID 98157087

About 4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 98157087) has the molecular formula C25H24ClN3O3S2 and a molecular weight of 514.07 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 98157087
• Molecular Formula: C25H24ClN3O3S2
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.09
• IUPAC Name: 4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: C=CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)SC1=NS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H24ClN3O3S2/c1-5-16-29-23(30)21(33-24(29)27-34(31,32)18-12-10-17(26)11-13-18)14-15-22-25(2,3)19-8-6-7-9-20(19)28(22)4/h5-15H,1,16H2,2-4H3/b21-14-,22-15+,27-24?
• InChIKey: WGYIVXGPTRTIFE-PWEDAADHSA-N
• XLogP: 5.34
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 98157087) is 4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)SC1=NS(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The InChIKey is WGYIVXGPTRTIFE-PWEDAADHSA-N. The full InChI is InChI=1S/C25H24ClN3O3S2/c1-5-16-29-23(30)21(33-24(29)27-34(31,32)18-12-10-17(26)11-13-18)14-15-22-25(2,3)19-8-6-7-9-20(19)28(22)4/h5-15H,1,16H2,2-4H3/b21-14-,22-15+,27-24?.

What are the key properties of 4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 514.07 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 98157087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).