4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid

C11H12N2O2S2 — CID 114360339

IUPAC4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2cscn2)sc1C(=O)O
InChIInChI=1S/C11H12N2O2S2/c1-6(2)3-7-9(11(14)15)17-10(13-7)8-4-16-5-12-8/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyFBMSNIZOMUWJSF-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.16
Rot. Bonds4

About 4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid

4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360339) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360339
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Name4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2cscn2)sc1C(=O)O
InChIInChI=1S/C11H12N2O2S2/c1-6(2)3-7-9(11(14)15)17-10(13-7)8-4-16-5-12-8/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyFBMSNIZOMUWJSF-UHFFFAOYSA-N
XLogP3.16
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methoxymethyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114359943
4-(2-methylpropyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227048
4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
CID 114360335
2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360329
2-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358886
4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107920330
2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360505
2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 103570071
2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360497
2-(4-bromo-3-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360511
2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 107537468
4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 170582475

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid (CID 114360339) is 4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(-c2cscn2)sc1C(=O)O.
What is the InChIKey of 4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is FBMSNIZOMUWJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-6(2)3-7-9(11(14)15)17-10(13-7)8-4-16-5-12-8/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).