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

C17H14Cl2N2O3S — CID 3451390

IUPAC6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C17H14Cl2N2O3S/c18-12-6-5-9(7-13(12)19)14-8-25-17(20-14)21-15(22)10-3-1-2-4-11(10)16(23)24/h1-2,5-8,10-11H,3-4H2,(H,23,24)(H,20,21,22)
InChIKeyDBKJUQTWUYLUEB-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.72
Rot. Bonds4

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

6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 3451390) has the molecular formula C17H14Cl2N2O3S and a molecular weight of 397.28 g/mol. Its IUPAC name is 6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID3451390
Molecular FormulaC17H14Cl2N2O3S
Molecular Weight397.28 g/mol
Exact Mass396.01
IUPAC Name6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C17H14Cl2N2O3S/c18-12-6-5-9(7-13(12)19)14-8-25-17(20-14)21-15(22)10-3-1-2-4-11(10)16(23)24/h1-2,5-8,10-11H,3-4H2,(H,23,24)(H,20,21,22)
InChIKeyDBKJUQTWUYLUEB-UHFFFAOYSA-N
XLogP4.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.72
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

(1S,6S)-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1221076
(1R,2S,3S,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27524683
(1S,2S,3S,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18555818
(1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1294705
(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996347
4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 844119
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 4622509
2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
2-N,5-N-bis[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2,5-dicarboxamide
CID 5121730
(1S,2S,3R,4S)-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18555815
cis-(1S,2R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 8838993
6-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19713144

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 3451390) is 6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of 6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DBKJUQTWUYLUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3S/c18-12-6-5-9(7-13(12)19)14-8-25-17(20-14)21-15(22)10-3-1-2-4-11(10)16(23)24/h1-2,5-8,10-11H,3-4H2,(H,23,24)(H,20,21,22).
What are the key properties of 6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 397.28 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3451390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).