methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate

C12H11NO3S — CID 75826821

IUPACmethyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NC(=O)C(C)S2)cc1
InChIInChI=1S/C12H11NO3S/c1-7-10(14)13-11(17-7)8-3-5-9(6-4-8)12(15)16-2/h3-7H,1-2H3
InChIKeyVGAFSTHGRMHCPQ-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.88
Rot. Bonds2

About methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate

methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate (PubChem CID 75826821) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate
PubChem CID75826821
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Namemethyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NC(=O)C(C)S2)cc1
InChIInChI=1S/C12H11NO3S/c1-7-10(14)13-11(17-7)8-3-5-9(6-4-8)12(15)16-2/h3-7H,1-2H3
InChIKeyVGAFSTHGRMHCPQ-UHFFFAOYSA-N
XLogP1.88
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate?
The IUPAC name of methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate (CID 75826821) is methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate is COC(=O)c1ccc(C2=NC(=O)C(C)S2)cc1.
What is the InChIKey of methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate?
The InChIKey is VGAFSTHGRMHCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-7-10(14)13-11(17-7)8-3-5-9(6-4-8)12(15)16-2/h3-7H,1-2H3.
What are the key properties of methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate?
methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate has a molecular weight of 249.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate is sourced from PubChem (CID 75826821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).