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

C31H20BrCl2N3O6S3 — CID 118728694

IUPAC(2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIInChI=1S/C31H20BrCl2N3O6S3/c32-22-9-3-18(4-10-22)15-27(29(38)35-46(42,43)24-13-14-25(34)26(17-24)37(40)41)36-30(39)28(45-31(36)44)16-19-1-5-20(6-2-19)21-7-11-23(33)12-8-21/h1-14,16-17,27H,15H2,(H,35,38)/b28-16-/t27-/m0/s1
InChIKeyBNOSUTSIOHZGIA-BMIAQULGSA-N
MW777.53 g/mol
LogP7.65
Rot. Bonds9

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

(2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 118728694) has the molecular formula C31H20BrCl2N3O6S3 and a molecular weight of 777.53 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID118728694
Molecular FormulaC31H20BrCl2N3O6S3
Molecular Weight777.53 g/mol
Exact Mass774.91
IUPAC Name(2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIInChI=1S/C31H20BrCl2N3O6S3/c32-22-9-3-18(4-10-22)15-27(29(38)35-46(42,43)24-13-14-25(34)26(17-24)37(40)41)36-30(39)28(45-31(36)44)16-19-1-5-20(6-2-19)21-7-11-23(33)12-8-21/h1-14,16-17,27H,15H2,(H,35,38)/b28-16-/t27-/m0/s1
InChIKeyBNOSUTSIOHZGIA-BMIAQULGSA-N
XLogP7.65
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.53
LogP ≤ 57.65
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)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 118728694) is (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S.
What is the InChIKey of (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is BNOSUTSIOHZGIA-BMIAQULGSA-N. The full InChI is InChI=1S/C31H20BrCl2N3O6S3/c32-22-9-3-18(4-10-22)15-27(29(38)35-46(42,43)24-13-14-25(34)26(17-24)37(40)41)36-30(39)28(45-31(36)44)16-19-1-5-20(6-2-19)21-7-11-23(33)12-8-21/h1-14,16-17,27H,15H2,(H,35,38)/b28-16-/t27-/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
(2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 777.53 g/mol, XLogP of 7.65, 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-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 118728694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).