2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid

C12H8N2O3S — CID 81357317

IUPAC2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESCc1nc(-c2nc3ccc(C(=O)O)cc3o2)cs1
InChIInChI=1S/C12H8N2O3S/c1-6-13-9(5-18-6)11-14-8-3-2-7(12(15)16)4-10(8)17-11/h2-5H,1H3,(H,15,16)
InChIKeyNQGVUNNQBPTKSZ-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.96
Rot. Bonds2

About 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid

2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 81357317) 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-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID81357317
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Name2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESCc1nc(-c2nc3ccc(C(=O)O)cc3o2)cs1
InChIInChI=1S/C12H8N2O3S/c1-6-13-9(5-18-6)11-14-8-3-2-7(12(15)16)4-10(8)17-11/h2-5H,1H3,(H,15,16)
InChIKeyNQGVUNNQBPTKSZ-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-methyl-1,3-thiazol-4-yl)-1,3-benzoxazol-6-amine
CID 65199108
2-(3-methyl-1,2-oxazol-5-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357611
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid
CID 81345740
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357319
2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
CID 138543177
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81339927
2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 18989944
2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid
CID 83949134

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid (CID 81357317) is 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid is Cc1nc(-c2nc3ccc(C(=O)O)cc3o2)cs1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is NQGVUNNQBPTKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c1-6-13-9(5-18-6)11-14-8-3-2-7(12(15)16)4-10(8)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-6-carboxylic acid?
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-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-6-carboxylic acid is sourced from PubChem (CID 81357317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).