[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid

C17H14BrN3O3S — CID 22634333

IUPAC[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)O)sc3c2)c(Br)c1
InChIInChI=1S/C17H14BrN3O3S/c1-8-5-9(2)14(11(18)6-8)20-15(22)10-3-4-12-13(7-10)25-16(19-12)21-17(23)24/h3-7H,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyKEQIIDHJXYDEDQ-UHFFFAOYSA-N
MW420.29 g/mol
LogP5.02
Rot. Bonds3

About [6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid

[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid (PubChem CID 22634333) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is [6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
PubChem CID22634333
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC Name[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)O)sc3c2)c(Br)c1
InChIInChI=1S/C17H14BrN3O3S/c1-8-5-9(2)14(11(18)6-8)20-15(22)10-3-4-12-13(7-10)25-16(19-12)21-17(23)24/h3-7H,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyKEQIIDHJXYDEDQ-UHFFFAOYSA-N
XLogP5.02
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.29
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid 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-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634131
2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634534
2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634502
4-bromo-3-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 103830434
3-amino-4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 61091774
2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634228
(6-hydroxy-1,3-benzothiazol-2-yl)carbamic acid
CID 87123446
2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634262
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634325
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
[6-bromo-4-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634271
[7-chloro-6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634294

Frequently Asked Questions

What is the IUPAC name of [6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The IUPAC name of [6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid (CID 22634333) is [6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The canonical SMILES for [6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid is Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)O)sc3c2)c(Br)c1.
What is the InChIKey of [6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
The InChIKey is KEQIIDHJXYDEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c1-8-5-9(2)14(11(18)6-8)20-15(22)10-3-4-12-13(7-10)25-16(19-12)21-17(23)24/h3-7H,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of [6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid?
[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid has a molecular weight of 420.29 g/mol, XLogP of 5.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid is sourced from PubChem (CID 22634333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).