2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H12BrN3O3S — CID 63629193

IUPAC2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)Nc2ccc(Br)cc2)sc1C(=O)O
InChIInChI=1S/C13H12BrN3O3S/c1-7-11(12(18)19)21-10(16-7)6-15-13(20)17-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,18,19)(H2,15,17,20)
InChIKeyJAZNWGUMBDXHTL-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.23
Rot. Bonds4

About 2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63629193) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63629193
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)Nc2ccc(Br)cc2)sc1C(=O)O
InChIInChI=1S/C13H12BrN3O3S/c1-7-11(12(18)19)21-10(16-7)6-15-13(20)17-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,18,19)(H2,15,17,20)
InChIKeyJAZNWGUMBDXHTL-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

4-methyl-2-[[(5-methyl-3-pyridinyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 107586150
4-methyl-2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630189
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
4-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63628668
4-methyl-2-[[(1-methylpyrazol-3-yl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628855
4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63629709
2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83019638
2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103953886
4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 83142565
2-[[(5-chlorofuran-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628637
4-methyl-2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 82154723
2-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628853

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63629193) is 2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)Nc2ccc(Br)cc2)sc1C(=O)O.
What is the InChIKey of 2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JAZNWGUMBDXHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-7-11(12(18)19)21-10(16-7)6-15-13(20)17-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,18,19)(H2,15,17,20).
What are the key properties of 2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic 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 2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63629193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).