2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid

C12H12N2O3S — CID 124938337

IUPAC2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid
SMILESCc1ccc(C[C@H]2SC(N)=NC2=O)c(C(=O)O)c1
InChIInChI=1S/C12H12N2O3S/c1-6-2-3-7(8(4-6)11(16)17)5-9-10(15)14-12(13)18-9/h2-4,9H,5H2,1H3,(H,16,17)(H2,13,14,15)/t9-/m1/s1
InChIKeyLZGUCCZOKWQWKS-SECBINFHSA-N
MW264.31 g/mol
LogP1.19
Rot. Bonds3

About 2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid

2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid (PubChem CID 124938337) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid
PubChem CID124938337
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid
SMILESCc1ccc(C[C@H]2SC(N)=NC2=O)c(C(=O)O)c1
InChIInChI=1S/C12H12N2O3S/c1-6-2-3-7(8(4-6)11(16)17)5-9-10(15)14-12(13)18-9/h2-4,9H,5H2,1H3,(H,16,17)(H2,13,14,15)/t9-/m1/s1
InChIKeyLZGUCCZOKWQWKS-SECBINFHSA-N
XLogP1.19
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid?
The IUPAC name of 2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid (CID 124938337) is 2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid is Cc1ccc(C[C@H]2SC(N)=NC2=O)c(C(=O)O)c1.
What is the InChIKey of 2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid?
The InChIKey is LZGUCCZOKWQWKS-SECBINFHSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-6-2-3-7(8(4-6)11(16)17)5-9-10(15)14-12(13)18-9/h2-4,9H,5H2,1H3,(H,16,17)(H2,13,14,15)/t9-/m1/s1.
What are the key properties of 2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid?
2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]methyl]-5-methylbenzoic acid is sourced from PubChem (CID 124938337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).