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

C19H20N2O3S — CID 6623460

IUPAC6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCc1csc(-c2ccccc2)n1
InChIInChI=1S/C19H20N2O3S/c22-17(15-8-4-5-9-16(15)19(23)24)20-11-10-14-12-25-18(21-14)13-6-2-1-3-7-13/h1-7,12,15-16H,8-11H2,(H,20,22)(H,23,24)
InChIKeyAMCZBHHCVNIEHX-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.14
Rot. Bonds6

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

6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 6623460) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID6623460
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCc1csc(-c2ccccc2)n1
InChIInChI=1S/C19H20N2O3S/c22-17(15-8-4-5-9-16(15)19(23)24)20-11-10-14-12-25-18(21-14)13-6-2-1-3-7-13/h1-7,12,15-16H,8-11H2,(H,20,22)(H,23,24)
InChIKeyAMCZBHHCVNIEHX-UHFFFAOYSA-N
XLogP3.14
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.14
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-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 6623460) is 6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCCc1csc(-c2ccccc2)n1.
What is the InChIKey of 6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is AMCZBHHCVNIEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-17(15-8-4-5-9-16(15)19(23)24)20-11-10-14-12-25-18(21-14)13-6-2-1-3-7-13/h1-7,12,15-16H,8-11H2,(H,20,22)(H,23,24).
What are the key properties of 6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 356.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6623460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).