(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate

C16H11BrN2O4S2 — CID 52813401

IUPAC(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)c1csc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C16H11BrN2O4S2/c17-11-7-5-10(6-8-11)16-19-14(9-24-16)25(21,22)23-13-4-2-1-3-12(13)15(18)20/h1-9H,(H2,18,20)
InChIKeyKTSGRPNRDLAERG-UHFFFAOYSA-N
MW439.31 g/mol
LogP3.44
Rot. Bonds5

About (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate

(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate (PubChem CID 52813401) has the molecular formula C16H11BrN2O4S2 and a molecular weight of 439.31 g/mol. Its IUPAC name is (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate
PubChem CID52813401
Molecular FormulaC16H11BrN2O4S2
Molecular Weight439.31 g/mol
Exact Mass437.93
IUPAC Name(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)c1csc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C16H11BrN2O4S2/c17-11-7-5-10(6-8-11)16-19-14(9-24-16)25(21,22)23-13-4-2-1-3-12(13)15(18)20/h1-9H,(H2,18,20)
InChIKeyKTSGRPNRDLAERG-UHFFFAOYSA-N
XLogP3.44
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-5-sulfonate
CID 166380150
2-(4-bromophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)sulfonyl]acetamide
CID 167949281
2-(4-bromophenoxy)-N-[(2-phenyl-1,3-thiazol-4-yl)sulfonyl]acetamide
CID 166369763
2-(4-bromophenyl)benzamide
CID 15982087
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-ethyl-2-methoxybenzamide
CID 22433390
4-[4-[(2-bromophenoxy)methyl]-1,3-thiazol-2-yl]benzamide
CID 60564937
(2-carbamoylphenyl) 2,6-difluorobenzenesulfonate
CID 32937499
2-(4-bromophenyl)-N-[(R)-(3-methyl-1,2,4-oxadiazol-5-yl)-phenylmethyl]-1,3-thiazole-4-sulfonamide
CID 52909987
(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 40604633
2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]aniline
CID 61269008
2-methoxy-5-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]sulfamoyl]benzamide
CID 122286502
2-amino-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]acetic acid
CID 104527137

Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate?
The IUPAC name of (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate (CID 52813401) is (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate.
What is the SMILES notation for (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate?
The canonical SMILES for (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate is NC(=O)c1ccccc1OS(=O)(=O)c1csc(-c2ccc(Br)cc2)n1.
What is the InChIKey of (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate?
The InChIKey is KTSGRPNRDLAERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O4S2/c17-11-7-5-10(6-8-11)16-19-14(9-24-16)25(21,22)23-13-4-2-1-3-12(13)15(18)20/h1-9H,(H2,18,20).
What are the key properties of (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate?
(2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate has a molecular weight of 439.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) 2-(4-bromophenyl)-1,3-thiazole-4-sulfonate is sourced from PubChem (CID 52813401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).