2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid

C13H14N2O3S — CID 21439993

IUPAC2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(/N=c2/scc(CC(=O)O)n2C)cc1
InChIInChI=1S/C13H14N2O3S/c1-15-10(7-12(16)17)8-19-13(15)14-9-3-5-11(18-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,17)/b14-13+
InChIKeyOYVBWFUIKIMAPL-BUHFOSPRSA-N
MW278.33 g/mol
LogP1.95
Rot. Bonds4

About 2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid

2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 21439993) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid
PubChem CID21439993
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(/N=c2/scc(CC(=O)O)n2C)cc1
InChIInChI=1S/C13H14N2O3S/c1-15-10(7-12(16)17)8-19-13(15)14-9-3-5-11(18-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,17)/b14-13+
InChIKeyOYVBWFUIKIMAPL-BUHFOSPRSA-N
XLogP1.95
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid (CID 21439993) is 2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid is COc1ccc(/N=c2/scc(CC(=O)O)n2C)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is OYVBWFUIKIMAPL-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-15-10(7-12(16)17)8-19-13(15)14-9-3-5-11(18-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,17)/b14-13+.
What are the key properties of 2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid?
2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 21439993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).