6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H16N2O4S — CID 87386249

IUPAC6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)c1sc(NC(=O)C2CC=CCC2C(=O)O)nc1C
InChIInChI=1S/C14H16N2O4S/c1-7-11(8(2)17)21-14(15-7)16-12(18)9-5-3-4-6-10(9)13(19)20/h3-4,9-10H,5-6H2,1-2H3,(H,19,20)(H,15,16,18)
InChIKeyGGXYFOWNKDLGPX-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.26
Rot. Bonds4

About 6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 87386249) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID87386249
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)c1sc(NC(=O)C2CC=CCC2C(=O)O)nc1C
InChIInChI=1S/C14H16N2O4S/c1-7-11(8(2)17)21-14(15-7)16-12(18)9-5-3-4-6-10(9)13(19)20/h3-4,9-10H,5-6H2,1-2H3,(H,19,20)(H,15,16,18)
InChIKeyGGXYFOWNKDLGPX-UHFFFAOYSA-N
XLogP2.26
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 87386249) is 6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(=O)c1sc(NC(=O)C2CC=CCC2C(=O)O)nc1C.
What is the InChIKey of 6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GGXYFOWNKDLGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-7-11(8(2)17)21-14(15-7)16-12(18)9-5-3-4-6-10(9)13(19)20/h3-4,9-10H,5-6H2,1-2H3,(H,19,20)(H,15,16,18).
What are the key properties of 6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 87386249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).