5-propan-2-yl-1,3-thiazole-4-carboxylic acid

C7H9NO2S — CID 22573054

IUPAC5-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1scnc1C(=O)O
InChIInChI=1S/C7H9NO2S/c1-4(2)6-5(7(9)10)8-3-11-6/h3-4H,1-2H3,(H,9,10)
InChIKeyGWPNKBDXQBLJKJ-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.96
Rot. Bonds2

About 5-propan-2-yl-1,3-thiazole-4-carboxylic acid

5-propan-2-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 22573054) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 5-propan-2-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-1,3-thiazole-4-carboxylic acid
PubChem CID22573054
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name5-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1scnc1C(=O)O
InChIInChI=1S/C7H9NO2S/c1-4(2)6-5(7(9)10)8-3-11-6/h3-4H,1-2H3,(H,9,10)
InChIKeyGWPNKBDXQBLJKJ-UHFFFAOYSA-N
XLogP1.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-5-(propan-2-yl)-1,3-thiazole-4-carboxylic acid
CID 2764077
4-(Propan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 13015604
4-Tert-butyl-1,3-thiazole-5-carboxylic acid
CID 13015605
5-Methyl-1,3-thiazole-4-carboxylic acid
CID 14109320
4-Ethyl-1,3-thiazole-5-carboxylic acid
CID 14653144
5-Ethyl-1,3-thiazole-4-carboxylic acid
CID 45121702
2-Chloro-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 57146915
5-Cyclopropyl-1,3-thiazole-4-carboxylic acid
CID 82412846
Methyl 5-isopropylthiazole-4-carboxylate
CID 13015587
5-Acetyl-1,3-thiazole-4-carboxylic acid
CID 82378039
5-Ethyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 153929277
5-Ethyl-2-methylthiazole-4-carboxylic acid
CID 13835314

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-propan-2-yl-1,3-thiazole-4-carboxylic acid (CID 22573054) is 5-propan-2-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-1,3-thiazole-4-carboxylic acid is CC(C)c1scnc1C(=O)O.
What is the InChIKey of 5-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is GWPNKBDXQBLJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-4(2)6-5(7(9)10)8-3-11-6/h3-4H,1-2H3,(H,9,10).
What are the key properties of 5-propan-2-yl-1,3-thiazole-4-carboxylic acid?
5-propan-2-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 171.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 22573054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).