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

C13H16N2O3S — CID 3670305

IUPAC6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nc(NC(=O)C2CC=CCC2C(=O)O)sc1C
InChIInChI=1S/C13H16N2O3S/c1-7-8(2)19-13(14-7)15-11(16)9-5-3-4-6-10(9)12(17)18/h3-4,9-10H,5-6H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyMBOVIAWVEZRXAI-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.37
Rot. Bonds3

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

6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 3670305) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID3670305
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nc(NC(=O)C2CC=CCC2C(=O)O)sc1C
InChIInChI=1S/C13H16N2O3S/c1-7-8(2)19-13(14-7)15-11(16)9-5-3-4-6-10(9)12(17)18/h3-4,9-10H,5-6H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyMBOVIAWVEZRXAI-UHFFFAOYSA-N
XLogP2.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic Acid
CID 4620666
6-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 2862539
3,4-Dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6464463
3-[(4,5-Dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4414195
6-[(6-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4418559
2-[(4-Ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 61475233
2-[[4-(3,4-Dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87382978
6-[(5-Acetyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 87386249
6-[[5-(Dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 142787641
2-[(4,5-Dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid
CID 174636221
(1R,6S)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 741144
(1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 741145

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 3670305) is 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1nc(NC(=O)C2CC=CCC2C(=O)O)sc1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MBOVIAWVEZRXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-7-8(2)19-13(14-7)15-11(16)9-5-3-4-6-10(9)12(17)18/h3-4,9-10H,5-6H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3670305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).