3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid

C13H12BrN3O3S — CID 63113715

IUPAC3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ncc(CNC(=O)Nc2c(Br)cccc2C(=O)O)s1
InChIInChI=1S/C13H12BrN3O3S/c1-7-15-5-8(21-7)6-16-13(20)17-11-9(12(18)19)3-2-4-10(11)14/h2-5H,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyFZCXQVLXWMRMTG-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.23
Rot. Bonds4

About 3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid

3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid (PubChem CID 63113715) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid
PubChem CID63113715
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ncc(CNC(=O)Nc2c(Br)cccc2C(=O)O)s1
InChIInChI=1S/C13H12BrN3O3S/c1-7-15-5-8(21-7)6-16-13(20)17-11-9(12(18)19)3-2-4-10(11)14/h2-5H,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyFZCXQVLXWMRMTG-UHFFFAOYSA-N
XLogP3.23
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-acetylphenyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 61481423
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-phenoxyphenyl)urea
CID 86842046
1-(3-ethoxyphenyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86842157
1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86836959
6-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-carboxamide
CID 66462161
2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 54962423
(2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 54962472
3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 63113630
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)urea
CID 86841626
3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid
CID 63113661
2-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325221
3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 63113662

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid (CID 63113715) is 3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid is Cc1ncc(CNC(=O)Nc2c(Br)cccc2C(=O)O)s1.
What is the InChIKey of 3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is FZCXQVLXWMRMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-7-15-5-8(21-7)6-16-13(20)17-11-9(12(18)19)3-2-4-10(11)14/h2-5H,6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid?
3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 370.23 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63113715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).