2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C18H18Cl2N2O3S — CID 17377181

IUPAC2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1sc(NC(=O)C2CCCCC2C(=O)O)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N2O3S/c1-9-15(13-7-6-10(19)8-14(13)20)21-18(26-9)22-16(23)11-4-2-3-5-12(11)17(24)25/h6-8,11-12H,2-5H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyRZCULIOYWJHJBD-UHFFFAOYSA-N
MW413.33 g/mol
LogP5.25
Rot. Bonds4

About 2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 17377181) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is 2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID17377181
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1sc(NC(=O)C2CCCCC2C(=O)O)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N2O3S/c1-9-15(13-7-6-10(19)8-14(13)20)21-18(26-9)22-16(23)11-4-2-3-5-12(11)17(24)25/h6-8,11-12H,2-5H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyRZCULIOYWJHJBD-UHFFFAOYSA-N
XLogP5.25
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.33
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87310875
trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753063
cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1229830
2-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2932211
2-[[4-(3-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87383299
trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1231767
cis-(1R,2S)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 26291745
cis-(1R,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937188
cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 42300958
1-N,3-N-bis[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,3-diamine
CID 11296283
2-[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]acetic acid
CID 4659961
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 17377181) is 2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1sc(NC(=O)C2CCCCC2C(=O)O)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RZCULIOYWJHJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-9-15(13-7-6-10(19)8-14(13)20)21-18(26-9)22-16(23)11-4-2-3-5-12(11)17(24)25/h6-8,11-12H,2-5H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 413.33 g/mol, XLogP of 5.25, 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)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 17377181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).