2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid

C12H8N2O3S — CID 81345740

IUPAC2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid
SMILESCc1nc(-c2nc3c(C(=O)O)cccc3o2)cs1
InChIInChI=1S/C12H8N2O3S/c1-6-13-8(5-18-6)11-14-10-7(12(15)16)3-2-4-9(10)17-11/h2-5H,1H3,(H,15,16)
InChIKeyHKQKATGGVVCRRZ-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.96
Rot. Bonds2

About 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid

2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 81345740) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID81345740
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Name2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid
SMILESCc1nc(-c2nc3c(C(=O)O)cccc3o2)cs1
InChIInChI=1S/C12H8N2O3S/c1-6-13-8(5-18-6)11-14-10-7(12(15)16)3-2-4-9(10)17-11/h2-5H,1H3,(H,15,16)
InChIKeyHKQKATGGVVCRRZ-UHFFFAOYSA-N
XLogP2.96
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 58932678
2-(N-(benzo[d]thiazol-2-ylmethyl)-2-(3-methoxyphenyl)-4-methyloxazole-5-carboxamido)acetic acid
CID 24762414
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
CID 9038315
2-Phenylbenzoxazole-4-carboxylic acid
CID 10868369
2-Methyl-1,3-benzoxazole-4-carboxylic acid
CID 18354628
2-{[(1,3-Benzoxazol-2-ylsulfanyl)acetyl]amino}benzoic acid
CID 3289408
2-cyclohexyl-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-6-carboxamide
CID 42415306
2-[2-[2-[4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,3-benzoxazol-7-yl]acetic acid
CID 11532410
2-(4,4-Difluorobut-3-enylsulfanyl)-1,3-benzoxazole-4-carboxylic acid
CID 19384322
4-(1,3-Benzoxazole-2-carbonylamino)-2-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 51035123
2-(1,3-Benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid
CID 53380211
2-(2,3-Difluoro-4-methylphenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191159

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid (CID 81345740) is 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid is Cc1nc(-c2nc3c(C(=O)O)cccc3o2)cs1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is HKQKATGGVVCRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c1-6-13-8(5-18-6)11-14-10-7(12(15)16)3-2-4-9(10)17-11/h2-5H,1H3,(H,15,16).
What are the key properties of 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid?
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 260.27 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 81345740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).