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

C31H22N4O8S3 — CID 118728690

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

(2S)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide (PubChem CID 118728690) has the molecular formula C31H22N4O8S3 and a molecular weight of 674.74 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[4-(4-nitrophenyl)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-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide
• PubChem CID: 118728690
• Molecular Formula: C31H22N4O8S3
• Molecular Weight: 674.74 g/mol
• Exact Mass: 674.06
• IUPAC Name: (2S)-2-[(5Z)-5-[[4-(4-nitrophenyl)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([N+](=O)[O-])cc3)cc2)SC1=S
• InChI: InChI=1S/C31H22N4O8S3/c36-29(32-46(42,43)26-16-14-25(15-17-26)35(40)41)27(18-20-4-2-1-3-5-20)33-30(37)28(45-31(33)44)19-21-6-8-22(9-7-21)23-10-12-24(13-11-23)34(38)39/h1-17,19,27H,18H2,(H,32,36)/b28-19-/t27-/m0/s1
• InChIKey: JRTFKILMXAYLJD-QWJUGSESSA-N
• XLogP: 5.49
• TPSA: 169.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.74
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-nitrophenyl)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-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide (CID 118728690) is (2S)-2-[(5Z)-5-[[4-(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)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([N+](=O)[O-])cc3)cc2)SC1=S.

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

The InChIKey is JRTFKILMXAYLJD-QWJUGSESSA-N. The full InChI is InChI=1S/C31H22N4O8S3/c36-29(32-46(42,43)26-16-14-25(15-17-26)35(40)41)27(18-20-4-2-1-3-5-20)33-30(37)28(45-31(33)44)19-21-6-8-22(9-7-21)23-10-12-24(13-11-23)34(38)39/h1-17,19,27H,18H2,(H,32,36)/b28-19-/t27-/m0/s1.

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

(2S)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide has a molecular weight of 674.74 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonyl-3-phenylpropanamide is sourced from PubChem (CID 118728690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).