2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid

C13H11N3O3S — CID 116690908

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCc1nc(Nc2nc3ccc(C(=O)O)cc3o2)sc1C
InChIInChI=1S/C13H11N3O3S/c1-6-7(2)20-13(14-6)16-12-15-9-4-3-8(11(17)18)5-10(9)19-12/h3-5H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyYFJUVMPKQSSGGK-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.34
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid

2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690908) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690908
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCc1nc(Nc2nc3ccc(C(=O)O)cc3o2)sc1C
InChIInChI=1S/C13H11N3O3S/c1-6-7(2)20-13(14-6)16-12-15-9-4-3-8(11(17)18)5-10(9)19-12/h3-5H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyYFJUVMPKQSSGGK-UHFFFAOYSA-N
XLogP3.34
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid (CID 116690908) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid is Cc1nc(Nc2nc3ccc(C(=O)O)cc3o2)sc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is YFJUVMPKQSSGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-6-7(2)20-13(14-6)16-12-15-9-4-3-8(11(17)18)5-10(9)19-12/h3-5H,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).