5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide

C12H9N3O2S — CID 4851997

IUPAC5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESN#CCc1nc(-c2ccc(O)c(C(N)=O)c2)cs1
InChIInChI=1S/C12H9N3O2S/c13-4-3-11-15-9(6-18-11)7-1-2-10(16)8(5-7)12(14)17/h1-2,5-6,16H,3H2,(H2,14,17)
InChIKeyATEZIRKYDMOBHC-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.68
Rot. Bonds3

About 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide

5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide (PubChem CID 4851997) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide
PubChem CID4851997
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESN#CCc1nc(-c2ccc(O)c(C(N)=O)c2)cs1
InChIInChI=1S/C12H9N3O2S/c13-4-3-11-15-9(6-18-11)7-1-2-10(16)8(5-7)12(14)17/h1-2,5-6,16H,3H2,(H2,14,17)
InChIKeyATEZIRKYDMOBHC-UHFFFAOYSA-N
XLogP1.68
TPSA100.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide (CID 4851997) is 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide is N#CCc1nc(-c2ccc(O)c(C(N)=O)c2)cs1.
What is the InChIKey of 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The InChIKey is ATEZIRKYDMOBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c13-4-3-11-15-9(6-18-11)7-1-2-10(16)8(5-7)12(14)17/h1-2,5-6,16H,3H2,(H2,14,17).
What are the key properties of 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide?
5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide has a molecular weight of 259.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-2-hydroxybenzamide is sourced from PubChem (CID 4851997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).