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

C32H21BrF3N3O6S3 — CID 118728698

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

(2S)-3-(4-bromophenyl)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanamide (PubChem CID 118728698) has the molecular formula C32H21BrF3N3O6S3 and a molecular weight of 776.63 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(4-bromophenyl)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 118728698
• Molecular Formula: C32H21BrF3N3O6S3
• Molecular Weight: 776.63 g/mol
• Exact Mass: 774.97
• IUPAC Name: (2S)-3-(4-bromophenyl)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanamide
• SMILES: O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S
• InChI: InChI=1S/C32H21BrF3N3O6S3/c33-24-11-3-19(4-12-24)17-27(29(40)37-48(44,45)26-15-13-25(14-16-26)39(42)43)38-30(41)28(47-31(38)46)18-20-1-5-21(6-2-20)22-7-9-23(10-8-22)32(34,35)36/h1-16,18,27H,17H2,(H,37,40)/b28-18-/t27-/m0/s1
• InChIKey: QTXBPYQQJZVKQZ-ZNBSHBAVSA-N
• XLogP: 7.36
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.63
LogP ≤ 5	7.36
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)-3-(4-bromophenyl)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of (2S)-3-(4-bromophenyl)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanamide (CID 118728698) is (2S)-3-(4-bromophenyl)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanamide.

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

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

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

The InChIKey is QTXBPYQQJZVKQZ-ZNBSHBAVSA-N. The full InChI is InChI=1S/C32H21BrF3N3O6S3/c33-24-11-3-19(4-12-24)17-27(29(40)37-48(44,45)26-15-13-25(14-16-26)39(42)43)38-30(41)28(47-31(38)46)18-20-1-5-21(6-2-20)22-7-9-23(10-8-22)32(34,35)36/h1-16,18,27H,17H2,(H,37,40)/b28-18-/t27-/m0/s1.

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

(2S)-3-(4-bromophenyl)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 776.63 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-bromophenyl)-N-(4-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 118728698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).