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

C31H21BrN4O8S3 — CID 118728696

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

(2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide (PubChem CID 118728696) has the molecular formula C31H21BrN4O8S3 and a molecular weight of 753.63 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide.

Molecular Properties

• Compound Name: (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide
• PubChem CID: 118728696
• Molecular Formula: C31H21BrN4O8S3
• Molecular Weight: 753.63 g/mol
• Exact Mass: 751.97
• IUPAC Name: (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide
• SMILES: O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
• InChI: InChI=1S/C31H21BrN4O8S3/c32-23-9-3-19(4-10-23)17-27(29(37)33-47(43,44)26-15-13-25(14-16-26)36(41)42)34-30(38)28(46-31(34)45)18-20-1-5-21(6-2-20)22-7-11-24(12-8-22)35(39)40/h1-16,18,27H,17H2,(H,33,37)/b28-18-/t27-/m0/s1
• InChIKey: GJNNQNGEIJNCML-ZNBSHBAVSA-N
• XLogP: 6.25
• TPSA: 169.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.63
LogP ≤ 5	6.25
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)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide?

The IUPAC name of (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide (CID 118728696) is (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide.

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

The canonical SMILES for (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide is O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S.

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

The InChIKey is GJNNQNGEIJNCML-ZNBSHBAVSA-N. The full InChI is InChI=1S/C31H21BrN4O8S3/c32-23-9-3-19(4-10-23)17-27(29(37)33-47(43,44)26-15-13-25(14-16-26)36(41)42)34-30(38)28(46-31(34)45)18-20-1-5-21(6-2-20)22-7-11-24(12-8-22)35(39)40/h1-16,18,27H,17H2,(H,33,37)/b28-18-/t27-/m0/s1.

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

(2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide has a molecular weight of 753.63 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)sulfonylpropanamide is sourced from PubChem (CID 118728696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).