5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid

C9H9NO3S — CID 103756110

IUPAC5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(C2CC2)nc1C(=O)O
InChIInChI=1S/C9H9NO3S/c1-4(11)7-6(9(12)13)10-8(14-7)5-2-3-5/h5H,2-3H2,1H3,(H,12,13)
InChIKeyAFQIRNQFFBLVFQ-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.92
Rot. Bonds3

About 5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid

5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid (PubChem CID 103756110) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid
PubChem CID103756110
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(C2CC2)nc1C(=O)O
InChIInChI=1S/C9H9NO3S/c1-4(11)7-6(9(12)13)10-8(14-7)5-2-3-5/h5H,2-3H2,1H3,(H,12,13)
InChIKeyAFQIRNQFFBLVFQ-UHFFFAOYSA-N
XLogP1.92
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid (CID 103756110) is 5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(C2CC2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is AFQIRNQFFBLVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-4(11)7-6(9(12)13)10-8(14-7)5-2-3-5/h5H,2-3H2,1H3,(H,12,13).
What are the key properties of 5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 211.24 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-cyclopropyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 103756110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).