1,3-thiazol-5-ylmethyl 3-methylbenzoate

C12H11NO2S — CID 1488964

IUPAC1,3-thiazol-5-ylmethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2cncs2)c1
InChIInChI=1S/C12H11NO2S/c1-9-3-2-4-10(5-9)12(14)15-7-11-6-13-8-16-11/h2-6,8H,7H2,1H3
InChIKeyGGNPJPIGEHRXLV-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.81
Rot. Bonds3

About 1,3-thiazol-5-ylmethyl 3-methylbenzoate

1,3-thiazol-5-ylmethyl 3-methylbenzoate (PubChem CID 1488964) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 3-methylbenzoate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 3-methylbenzoate
PubChem CID1488964
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name1,3-thiazol-5-ylmethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2cncs2)c1
InChIInChI=1S/C12H11NO2S/c1-9-3-2-4-10(5-9)12(14)15-7-11-6-13-8-16-11/h2-6,8H,7H2,1H3
InChIKeyGGNPJPIGEHRXLV-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 3-methylbenzoate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 3-methylbenzoate (CID 1488964) is 1,3-thiazol-5-ylmethyl 3-methylbenzoate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 3-methylbenzoate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 3-methylbenzoate is Cc1cccc(C(=O)OCc2cncs2)c1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 3-methylbenzoate?
The InChIKey is GGNPJPIGEHRXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-9-3-2-4-10(5-9)12(14)15-7-11-6-13-8-16-11/h2-6,8H,7H2,1H3.
What are the key properties of 1,3-thiazol-5-ylmethyl 3-methylbenzoate?
1,3-thiazol-5-ylmethyl 3-methylbenzoate has a molecular weight of 233.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl 3-methylbenzoate is sourced from PubChem (CID 1488964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).