(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide

C31H22ClN3O6S3 — CID 118728685

About (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide

(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide (PubChem CID 118728685) has the molecular formula C31H22ClN3O6S3 and a molecular weight of 664.19 g/mol. Its IUPAC name is (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
• PubChem CID: 118728685
• Molecular Formula: C31H22ClN3O6S3
• Molecular Weight: 664.19 g/mol
• Exact Mass: 663.04
• IUPAC Name: (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide
• SMILES: O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
• InChI: InChI=1S/C31H22ClN3O6S3/c32-25-16-15-24(19-26(25)35(38)39)44(40,41)33-29(36)27(17-20-7-3-1-4-8-20)34-30(37)28(43-31(34)42)18-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h1-16,18-19,27H,17H2,(H,33,36)/b28-18-/t27-/m0/s1
• InChIKey: SUZSSGSBCPFCBQ-ZNBSHBAVSA-N
• XLogP: 6.23
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.19
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide (CID 118728685) is (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide is O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S.

What is the InChIKey of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide?

The InChIKey is SUZSSGSBCPFCBQ-ZNBSHBAVSA-N. The full InChI is InChI=1S/C31H22ClN3O6S3/c32-25-16-15-24(19-26(25)35(38)39)44(40,41)33-29(36)27(17-20-7-3-1-4-8-20)34-30(37)28(43-31(34)42)18-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h1-16,18-19,27H,17H2,(H,33,36)/b28-18-/t27-/m0/s1.

What are the key properties of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide?

(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide has a molecular weight of 664.19 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 118728685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).