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

C8H9ClN2O3S — CID 162759910

IUPAC4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)NC(=O)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C8H9ClN2O3S/c1-3(2)10-6(12)7-11-5(9)4(15-7)8(13)14/h3H,1-2H3,(H,10,12)(H,13,14)
InChIKeyDQDJQFUXAQOIPD-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.63
Rot. Bonds3

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

4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 162759910) has the molecular formula C8H9ClN2O3S and a molecular weight of 248.69 g/mol. Its IUPAC name is 4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
PubChem CID162759910
Molecular FormulaC8H9ClN2O3S
Molecular Weight248.69 g/mol
Exact Mass248.00
IUPAC Name4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)NC(=O)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C8H9ClN2O3S/c1-3(2)10-6(12)7-11-5(9)4(15-7)8(13)14/h3H,1-2H3,(H,10,12)(H,13,14)
InChIKeyDQDJQFUXAQOIPD-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid (CID 162759910) is 4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid is CC(C)NC(=O)c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DQDJQFUXAQOIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3S/c1-3(2)10-6(12)7-11-5(9)4(15-7)8(13)14/h3H,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
4-chloro-2-(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 4-chloro-2-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162759910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).