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

C19H20N2O3S — CID 2933908

IUPAC6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)C3CC=CCC3C(=O)O)n2)c(C)c1
InChIInChI=1S/C19H20N2O3S/c1-11-7-8-13(12(2)9-11)16-10-25-19(20-16)21-17(22)14-5-3-4-6-15(14)18(23)24/h3-4,7-10,14-15H,5-6H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyGQRCXXOFLDABNH-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.03
Rot. Bonds4

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

6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2933908) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2933908
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)C3CC=CCC3C(=O)O)n2)c(C)c1
InChIInChI=1S/C19H20N2O3S/c1-11-7-8-13(12(2)9-11)16-10-25-19(20-16)21-17(22)14-5-3-4-6-15(14)18(23)24/h3-4,7-10,14-15H,5-6H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyGQRCXXOFLDABNH-UHFFFAOYSA-N
XLogP4.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.03
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-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2933908) is 6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(-c2csc(NC(=O)C3CC=CCC3C(=O)O)n2)c(C)c1.
What is the InChIKey of 6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GQRCXXOFLDABNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-11-7-8-13(12(2)9-11)16-10-25-19(20-16)21-17(22)14-5-3-4-6-15(14)18(23)24/h3-4,7-10,14-15H,5-6H2,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 356.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2933908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).