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

C13H16N2O3S — CID 174636221

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid
SMILESCc1nc(NC(=O)C2=CCCCC2C(=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/h5,10H,3-4,6H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeySMSJSNJZKOFGKD-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.51
Rot. Bonds3

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

2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid (PubChem CID 174636221) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid
PubChem CID174636221
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid
SMILESCc1nc(NC(=O)C2=CCCCC2C(=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/h5,10H,3-4,6H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeySMSJSNJZKOFGKD-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic Acid
CID 4620666
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-[(4,5-Dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3670305
2-[(4-Ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 61475233
(1S,2R,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 844045
(1R,2S,3S,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1235908
(1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11895926
(1R,2S,3R,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895927
(1R,2S,3S,4S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11895928
(1R,2S,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20024620
(1R,2S,3R,4R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 20024621

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid (CID 174636221) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid is Cc1nc(NC(=O)C2=CCCCC2C(=O)O)sc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid?
The InChIKey is SMSJSNJZKOFGKD-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/h5,10H,3-4,6H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 174636221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).