2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide

C12H9N3O2S — CID 116892007

IUPAC2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide
SMILESCc1nc2cc(-c3nc(C(N)=O)cs3)ccc2o1
InChIInChI=1S/C12H9N3O2S/c1-6-14-8-4-7(2-3-10(8)17-6)12-15-9(5-18-12)11(13)16/h2-5H,1H3,(H2,13,16)
InChIKeyNKMHPBAZTXYAQR-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.36
Rot. Bonds2

About 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide

2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide (PubChem CID 116892007) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide
PubChem CID116892007
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide
SMILESCc1nc2cc(-c3nc(C(N)=O)cs3)ccc2o1
InChIInChI=1S/C12H9N3O2S/c1-6-14-8-4-7(2-3-10(8)17-6)12-15-9(5-18-12)11(13)16/h2-5H,1H3,(H2,13,16)
InChIKeyNKMHPBAZTXYAQR-UHFFFAOYSA-N
XLogP2.36
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide (CID 116892007) is 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide is Cc1nc2cc(-c3nc(C(N)=O)cs3)ccc2o1.
What is the InChIKey of 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is NKMHPBAZTXYAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-6-14-8-4-7(2-3-10(8)17-6)12-15-9(5-18-12)11(13)16/h2-5H,1H3,(H2,13,16).
What are the key properties of 2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide?
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 259.29 g/mol, XLogP of 2.36, 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-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 116892007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).