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

C21H18N2O3S — CID 4231385

IUPAC6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C21H18N2O3S/c24-19(16-9-3-4-10-17(16)20(25)26)23-21-22-18(12-27-21)15-11-5-7-13-6-1-2-8-14(13)15/h1-8,11-12,16-17H,9-10H2,(H,25,26)(H,22,23,24)
InChIKeyJNGKOQKJZPTSNE-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.57
Rot. Bonds4

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

6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 4231385) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID4231385
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C21H18N2O3S/c24-19(16-9-3-4-10-17(16)20(25)26)23-21-22-18(12-27-21)15-11-5-7-13-6-1-2-8-14(13)15/h1-8,11-12,16-17H,9-10H2,(H,25,26)(H,22,23,24)
InChIKeyJNGKOQKJZPTSNE-UHFFFAOYSA-N
XLogP4.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.57
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-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 4231385) is 6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1nc(-c2cccc3ccccc23)cs1.
What is the InChIKey of 6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JNGKOQKJZPTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-19(16-9-3-4-10-17(16)20(25)26)23-21-22-18(12-27-21)15-11-5-7-13-6-1-2-8-14(13)15/h1-8,11-12,16-17H,9-10H2,(H,25,26)(H,22,23,24).
What are the key properties of 6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 378.45 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4231385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).