5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid

C13H12N2O4S — CID 106696320

IUPAC5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(Cc2nc(C(=O)O)c(C(C)=O)s2)cn1
InChIInChI=1S/C13H12N2O4S/c1-7(16)12-11(13(17)18)15-10(20-12)5-8-3-4-9(19-2)14-6-8/h3-4,6H,5H2,1-2H3,(H,17,18)
InChIKeyCLAYHKIQAYFSHQ-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.04
Rot. Bonds5

About 5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106696320) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106696320
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(Cc2nc(C(=O)O)c(C(C)=O)s2)cn1
InChIInChI=1S/C13H12N2O4S/c1-7(16)12-11(13(17)18)15-10(20-12)5-8-3-4-9(19-2)14-6-8/h3-4,6H,5H2,1-2H3,(H,17,18)
InChIKeyCLAYHKIQAYFSHQ-UHFFFAOYSA-N
XLogP2.04
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 114360258
5-acetyl-2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 106696340
2-[(6-methoxy-3-pyridinyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113307111
[4-tert-butyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-5-yl]methanamine
CID 114361101
methyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 107039759
1-(6-methoxy-3-pyridinyl)propan-2-one
CID 19760371
2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol
CID 112753795
methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696485
4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid
CID 175238679
1-[(6-methoxy-3-pyridinyl)methoxy]propan-2-one
CID 129259580
5-acetyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylic acid
CID 106696108
3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103250605

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid (CID 106696320) is 5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid is COc1ccc(Cc2nc(C(=O)O)c(C(C)=O)s2)cn1.
What is the InChIKey of 5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CLAYHKIQAYFSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-7(16)12-11(13(17)18)15-10(20-12)5-8-3-4-9(19-2)14-6-8/h3-4,6H,5H2,1-2H3,(H,17,18).
What are the key properties of 5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).