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

C31H22ClN3O6S3 — CID 118728688

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

(2S)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide (PubChem CID 118728688) has the molecular formula C31H22ClN3O6S3 and a molecular weight of 664.19 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide
• PubChem CID: 118728688
• Molecular Formula: C31H22ClN3O6S3
• Molecular Weight: 664.19 g/mol
• Exact Mass: 663.04
• IUPAC Name: (2S)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide
• SMILES: O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
• InChI: InChI=1S/C31H22ClN3O6S3/c32-24-12-10-23(11-13-24)22-8-6-21(7-9-22)19-28-30(37)34(31(42)43-28)27(18-20-4-2-1-3-5-20)29(36)33-44(40,41)26-16-14-25(15-17-26)35(38)39/h1-17,19,27H,18H2,(H,33,36)/b28-19-/t27-/m0/s1
• InChIKey: ZCMOJVOIAUAYFM-QWJUGSESSA-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)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide (CID 118728688) is (2S)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide is O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S.

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

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

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

(2S)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-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)-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide is sourced from PubChem (CID 118728688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).