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

C31H20BrClN4O8S3 — CID 118728693

IUPAC(2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-nitrophenyl)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([N+](=O)[O-])cc3)cc2)SC1=S
InChIInChI=1S/C31H20BrClN4O8S3/c32-22-9-3-18(4-10-22)15-27(29(38)34-48(44,45)24-13-14-25(33)26(17-24)37(42)43)35-30(39)28(47-31(35)46)16-19-1-5-20(6-2-19)21-7-11-23(12-8-21)36(40)41/h1-14,16-17,27H,15H2,(H,34,38)/b28-16-/t27-/m0/s1
InChIKeyOKEWNQWWLSQVRE-BMIAQULGSA-N
MW788.08 g/mol
LogP6.90
Rot. Bonds10

About (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-nitrophenyl)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-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 118728693) has the molecular formula C31H20BrClN4O8S3 and a molecular weight of 788.08 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-nitrophenyl)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-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID118728693
Molecular FormulaC31H20BrClN4O8S3
Molecular Weight788.08 g/mol
Exact Mass785.93
IUPAC Name(2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-nitrophenyl)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([N+](=O)[O-])cc3)cc2)SC1=S
InChIInChI=1S/C31H20BrClN4O8S3/c32-22-9-3-18(4-10-22)15-27(29(38)34-48(44,45)24-13-14-25(33)26(17-24)37(42)43)35-30(39)28(47-31(35)46)16-19-1-5-20(6-2-19)21-7-11-23(12-8-21)36(40)41/h1-14,16-17,27H,15H2,(H,34,38)/b28-16-/t27-/m0/s1
InChIKeyOKEWNQWWLSQVRE-BMIAQULGSA-N
XLogP6.90
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.08
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-nitrophenyl)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-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 118728693) is (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)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([N+](=O)[O-])cc3)cc2)SC1=S.
What is the InChIKey of (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is OKEWNQWWLSQVRE-BMIAQULGSA-N. The full InChI is InChI=1S/C31H20BrClN4O8S3/c32-22-9-3-18(4-10-22)15-27(29(38)34-48(44,45)24-13-14-25(33)26(17-24)37(42)43)35-30(39)28(47-31(35)46)16-19-1-5-20(6-2-19)21-7-11-23(12-8-21)36(40)41/h1-14,16-17,27H,15H2,(H,34,38)/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-nitrophenyl)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-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 788.08 g/mol, XLogP of 6.90, 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)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 118728693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).