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

C19H20Cl2N2O3S — CID 123524297

IUPAC2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C)C(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)C1C(=O)O
InChIInChI=1S/C19H20Cl2N2O3S/c1-9-3-4-10(2)16(18(25)26)15(9)17(24)23-19-22-14(8-27-19)12-6-5-11(20)7-13(12)21/h5-10,15-16H,3-4H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyDFIGPQQPKXNAIP-UHFFFAOYSA-N
MW427.35 g/mol
LogP5.44
Rot. Bonds4

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

2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid (PubChem CID 123524297) has the molecular formula C19H20Cl2N2O3S and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid
PubChem CID123524297
Molecular FormulaC19H20Cl2N2O3S
Molecular Weight427.35 g/mol
Exact Mass426.06
IUPAC Name2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C)C(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)C1C(=O)O
InChIInChI=1S/C19H20Cl2N2O3S/c1-9-3-4-10(2)16(18(25)26)15(9)17(24)23-19-22-14(8-27-19)12-6-5-11(20)7-13(12)21/h5-10,15-16H,3-4H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyDFIGPQQPKXNAIP-UHFFFAOYSA-N
XLogP5.44
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3S,4S)-3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 26779366
(2S)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 903662
2,2,2-trichloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
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N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 30289420
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylbut-2-enamide
CID 19181152
4-(cyclopropanecarbonylamino)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 112763465
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethylpiperidin-1-yl)acetamide
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2-(4-chlorophenyl)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1290422
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22198434
4-acetamido-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4844502
3-(4-chlorophenyl)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 19220952
(E)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid (CID 123524297) is 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid is CC1CCC(C)C(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)C1C(=O)O.
What is the InChIKey of 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is DFIGPQQPKXNAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3S/c1-9-3-4-10(2)16(18(25)26)15(9)17(24)23-19-22-14(8-27-19)12-6-5-11(20)7-13(12)21/h5-10,15-16H,3-4H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid?
2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 427.35 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,6-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 123524297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).