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

C32H21ClF3N3O6S3 — CID 118728691

IUPAC(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S
InChIInChI=1S/C32H21ClF3N3O6S3/c33-25-15-14-24(18-26(25)39(42)43)48(44,45)37-29(40)27(16-19-4-2-1-3-5-19)38-30(41)28(47-31(38)46)17-20-6-8-21(9-7-20)22-10-12-23(13-11-22)32(34,35)36/h1-15,17-18,27H,16H2,(H,37,40)/b28-17-/t27-/m0/s1
InChIKeyXZKKVJIAMXSHEG-CGBWALKFSA-N
MW732.18 g/mol
LogP7.25
Rot. Bonds9

About (2S)-N-(4-chloro-3-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-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide (PubChem CID 118728691) has the molecular formula C32H21ClF3N3O6S3 and a molecular weight of 732.18 g/mol. Its IUPAC name is (2S)-N-(4-chloro-3-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-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide
PubChem CID118728691
Molecular FormulaC32H21ClF3N3O6S3
Molecular Weight732.18 g/mol
Exact Mass731.02
IUPAC Name(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S
InChIInChI=1S/C32H21ClF3N3O6S3/c33-25-15-14-24(18-26(25)39(42)43)48(44,45)37-29(40)27(16-19-4-2-1-3-5-19)38-30(41)28(47-31(38)46)17-20-6-8-21(9-7-20)22-10-12-23(13-11-22)32(34,35)36/h1-15,17-18,27H,16H2,(H,37,40)/b28-17-/t27-/m0/s1
InChIKeyXZKKVJIAMXSHEG-CGBWALKFSA-N
XLogP7.25
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.18
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-3-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-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide (CID 118728691) is (2S)-N-(4-chloro-3-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-chloro-3-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-chloro-3-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(Cl)c([N+](=O)[O-])c1)[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-chloro-3-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 XZKKVJIAMXSHEG-CGBWALKFSA-N. The full InChI is InChI=1S/C32H21ClF3N3O6S3/c33-25-15-14-24(18-26(25)39(42)43)48(44,45)37-29(40)27(16-19-4-2-1-3-5-19)38-30(41)28(47-31(38)46)17-20-6-8-21(9-7-20)22-10-12-23(13-11-22)32(34,35)36/h1-15,17-18,27H,16H2,(H,37,40)/b28-17-/t27-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-3-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-chloro-3-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 732.18 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-3-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 118728691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).