4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid

C9H6N2O3S2 — CID 170323402

IUPAC4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC(=O)c1nc(-c2cscn2)sc1C(=O)O
InChIInChI=1S/C9H6N2O3S2/c1-4(12)6-7(9(13)14)16-8(11-6)5-2-15-3-10-5/h2-3H,1H3,(H,13,14)
InChIKeyWOJYOCHQDHYSKN-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.17
Rot. Bonds3

About 4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid

4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 170323402) has the molecular formula C9H6N2O3S2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID170323402
Molecular FormulaC9H6N2O3S2
Molecular Weight254.29 g/mol
Exact Mass253.98
IUPAC Name4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC(=O)c1nc(-c2cscn2)sc1C(=O)O
InChIInChI=1S/C9H6N2O3S2/c1-4(12)6-7(9(13)14)16-8(11-6)5-2-15-3-10-5/h2-3H,1H3,(H,13,14)
InChIKeyWOJYOCHQDHYSKN-UHFFFAOYSA-N
XLogP2.17
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid (CID 170323402) is 4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid is CC(=O)c1nc(-c2cscn2)sc1C(=O)O.
What is the InChIKey of 4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is WOJYOCHQDHYSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3S2/c1-4(12)6-7(9(13)14)16-8(11-6)5-2-15-3-10-5/h2-3H,1H3,(H,13,14).
What are the key properties of 4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 170323402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).