5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid

C14H14N2O4S — CID 106697183

IUPAC5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(N(C)c2nc(C(=O)O)c(C(C)=O)s2)c1
InChIInChI=1S/C14H14N2O4S/c1-8(17)12-11(13(18)19)15-14(21-12)16(2)9-5-4-6-10(7-9)20-3/h4-7H,1-3H3,(H,18,19)
InChIKeyHTJIORMCPWIVSE-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.82
Rot. Bonds5

About 5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106697183) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID106697183
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(N(C)c2nc(C(=O)O)c(C(C)=O)s2)c1
InChIInChI=1S/C14H14N2O4S/c1-8(17)12-11(13(18)19)15-14(21-12)16(2)9-5-4-6-10(7-9)20-3/h4-7H,1-3H3,(H,18,19)
InChIKeyHTJIORMCPWIVSE-UHFFFAOYSA-N
XLogP2.82
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-2-(4-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106697276
4-cyclopropyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-5-carboxylic acid
CID 63917791
1-[2-(3-methoxy-N-methylanilino)-1,3-thiazol-4-yl]ethanone
CID 64544622
5-acetyl-2-(N-ethyl-3-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106697115
5-acetyl-2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106697895
1-[4-amino-2-(N-methylanilino)-1,3-thiazol-5-yl]ethanone
CID 134113848
2-(3-fluoro-N-methylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765130
5-ethyl-2-[(3-methoxyphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117098878
2-N-(3-methoxyphenyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231344
5-acetyl-2-[cyclopropyl(2-methoxyethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697259
5-(aminomethyl)-N-(3-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine
CID 55113856
5-acetyl-2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697069

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid (CID 106697183) is 5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid is COc1cccc(N(C)c2nc(C(=O)O)c(C(C)=O)s2)c1.
What is the InChIKey of 5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is HTJIORMCPWIVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-8(17)12-11(13(18)19)15-14(21-12)16(2)9-5-4-6-10(7-9)20-3/h4-7H,1-3H3,(H,18,19).
What are the key properties of 5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3-methoxy-N-methylanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).