2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid

C8H9ClN2O3S — CID 141213623

IUPAC2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)NC(=O)c1nc(Cl)sc1C(=O)O
InChIInChI=1S/C8H9ClN2O3S/c1-3(2)10-6(12)4-5(7(13)14)15-8(9)11-4/h3H,1-2H3,(H,10,12)(H,13,14)
InChIKeyZIWRRAZVIPWZHD-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.63
Rot. Bonds3

About 2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid

2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 141213623) has the molecular formula C8H9ClN2O3S and a molecular weight of 248.69 g/mol. Its IUPAC name is 2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
PubChem CID141213623
Molecular FormulaC8H9ClN2O3S
Molecular Weight248.69 g/mol
Exact Mass248.00
IUPAC Name2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)NC(=O)c1nc(Cl)sc1C(=O)O
InChIInChI=1S/C8H9ClN2O3S/c1-3(2)10-6(12)4-5(7(13)14)15-8(9)11-4/h3H,1-2H3,(H,10,12)(H,13,14)
InChIKeyZIWRRAZVIPWZHD-UHFFFAOYSA-N
XLogP1.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 117214967
2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 2764077
2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 67684501
tert-butyl nitrite;2-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazole-5-carboxylic acid
CID 160837706
4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid
CID 80687094
1-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2-methylpropan-1-one
CID 171593762
3-bromo-5-chloro-4,6-dimethyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 121479811
diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate
CID 15009545
2-chloro-4-cyclobutyl-1,3-thiazole-5-carboxylic acid
CID 105471885
3,6-bis(4-chlorophenyl)-N-propan-2-yl-1,2,4-triazine-5-carboxamide
CID 6405139
3-chloro-6-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]pyridine-2-carboxylic acid
CID 113407809
5-acetyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697057

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid (CID 141213623) is 2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid is CC(C)NC(=O)c1nc(Cl)sc1C(=O)O.
What is the InChIKey of 2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZIWRRAZVIPWZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3S/c1-3(2)10-6(12)4-5(7(13)14)15-8(9)11-4/h3H,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 248.69 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 141213623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).