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

C32H22F3N3O6S3 — CID 118728692

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

(2S)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide (PubChem CID 118728692) has the molecular formula C32H22F3N3O6S3 and a molecular weight of 697.74 g/mol. Its IUPAC name is (2S)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide
• PubChem CID: 118728692
• Molecular Formula: C32H22F3N3O6S3
• Molecular Weight: 697.74 g/mol
• Exact Mass: 697.06
• IUPAC Name: (2S)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide
• SMILES: O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S
• InChI: InChI=1S/C32H22F3N3O6S3/c33-32(34,35)24-12-10-23(11-13-24)22-8-6-21(7-9-22)19-28-30(40)37(31(45)46-28)27(18-20-4-2-1-3-5-20)29(39)36-47(43,44)26-16-14-25(15-17-26)38(41)42/h1-17,19,27H,18H2,(H,36,39)/b28-19-/t27-/m0/s1
• InChIKey: VGUQQJLVVIMEFQ-QWJUGSESSA-N
• XLogP: 6.60
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.74
LogP ≤ 5	6.60
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-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide (CID 118728692) is (2S)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide.

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

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

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

The InChIKey is VGUQQJLVVIMEFQ-QWJUGSESSA-N. The full InChI is InChI=1S/C32H22F3N3O6S3/c33-32(34,35)24-12-10-23(11-13-24)22-8-6-21(7-9-22)19-28-30(40)37(31(45)46-28)27(18-20-4-2-1-3-5-20)29(39)36-47(43,44)26-16-14-25(15-17-26)38(41)42/h1-17,19,27H,18H2,(H,36,39)/b28-19-/t27-/m0/s1.

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

(2S)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide has a molecular weight of 697.74 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 118728692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).