methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate

C13H10N2O2S — CID 130340578

IUPACmethyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(C#N)c(Cc2ccccc2)s1
InChIInChI=1S/C13H10N2O2S/c1-17-13(16)12-15-10(8-14)11(18-12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeySGEJLBHHEMUPLB-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.39
Rot. Bonds3

About methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate

methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate (PubChem CID 130340578) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate
PubChem CID130340578
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Namemethyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(C#N)c(Cc2ccccc2)s1
InChIInChI=1S/C13H10N2O2S/c1-17-13(16)12-15-10(8-14)11(18-12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeySGEJLBHHEMUPLB-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate (CID 130340578) is methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate is COC(=O)c1nc(C#N)c(Cc2ccccc2)s1.
What is the InChIKey of methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate?
The InChIKey is SGEJLBHHEMUPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-17-13(16)12-15-10(8-14)11(18-12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate?
methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate has a molecular weight of 258.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 130340578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).