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

C18H18N2O3S — CID 5076898

IUPAC6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)C3CC=CCC3C(=O)O)n2)cc1
InChIInChI=1S/C18H18N2O3S/c1-11-6-8-12(9-7-11)15-10-24-18(19-15)20-16(21)13-4-2-3-5-14(13)17(22)23/h2-3,6-10,13-14H,4-5H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyXSFUUEIBDYMQJY-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.72
Rot. Bonds4

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

6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 5076898) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID5076898
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)C3CC=CCC3C(=O)O)n2)cc1
InChIInChI=1S/C18H18N2O3S/c1-11-6-8-12(9-7-11)15-10-24-18(19-15)20-16(21)13-4-2-3-5-14(13)17(22)23/h2-3,6-10,13-14H,4-5H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyXSFUUEIBDYMQJY-UHFFFAOYSA-N
XLogP3.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 5076898) is 6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(-c2csc(NC(=O)C3CC=CCC3C(=O)O)n2)cc1.
What is the InChIKey of 6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XSFUUEIBDYMQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-6-8-12(9-7-11)15-10-24-18(19-15)20-16(21)13-4-2-3-5-14(13)17(22)23/h2-3,6-10,13-14H,4-5H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 342.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 5076898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).