[4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate

C13H10N2O2S — CID 71869460

IUPAC[4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1C(=O)Oc1ccc(CC#N)cc1
InChIInChI=1S/C13H10N2O2S/c1-9-12(18-8-15-9)13(16)17-11-4-2-10(3-5-11)6-7-14/h2-5,8H,6H2,1H3
InChIKeyALKDLHWIRNYSIK-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.74
Rot. Bonds3

About [4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate

[4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 71869460) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is [4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate
PubChem CID71869460
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name[4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1C(=O)Oc1ccc(CC#N)cc1
InChIInChI=1S/C13H10N2O2S/c1-9-12(18-8-15-9)13(16)17-11-4-2-10(3-5-11)6-7-14/h2-5,8H,6H2,1H3
InChIKeyALKDLHWIRNYSIK-UHFFFAOYSA-N
XLogP2.74
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate (CID 71869460) is [4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate is Cc1ncsc1C(=O)Oc1ccc(CC#N)cc1.
What is the InChIKey of [4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ALKDLHWIRNYSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-9-12(18-8-15-9)13(16)17-11-4-2-10(3-5-11)6-7-14/h2-5,8H,6H2,1H3.
What are the key properties of [4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate?
[4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 258.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)phenyl] 4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71869460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).