2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one

C18H20ClNO2S — CID 142182390

IUPAC2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one
SMILESCc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC(C)(C)CC1O
InChIInChI=1S/C18H20ClNO2S/c1-10-16(15-13(21)8-18(2,3)9-14(15)22)20-17(23-10)11-4-6-12(19)7-5-11/h4-7,13,15,21H,8-9H2,1-3H3
InChIKeyKNNMLDIHRKWJQD-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.61
Rot. Bonds2

About 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one

2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one (PubChem CID 142182390) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one
PubChem CID142182390
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one
SMILESCc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC(C)(C)CC1O
InChIInChI=1S/C18H20ClNO2S/c1-10-16(15-13(21)8-18(2,3)9-14(15)22)20-17(23-10)11-4-6-12(19)7-5-11/h4-7,13,15,21H,8-9H2,1-3H3
InChIKeyKNNMLDIHRKWJQD-UHFFFAOYSA-N
XLogP4.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione
CID 91567674
5-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dihydropyridin-6-one
CID 54688550
2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione
CID 66926115
2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]ethanol
CID 22647624
2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
CID 77456033
2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione
CID 59562436
3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one
CID 10199382
2-(4-chlorophenyl)-5-methyl-4-phenyl-1,3-thiazole
CID 3617286
2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 81492702
(1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59584608
(3aS,7aR)-3-(3,5-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679161
4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one
CID 54688547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one (CID 142182390) is 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one is Cc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC(C)(C)CC1O.
What is the InChIKey of 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one?
The InChIKey is KNNMLDIHRKWJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-10-16(15-13(21)8-18(2,3)9-14(15)22)20-17(23-10)11-4-6-12(19)7-5-11/h4-7,13,15,21H,8-9H2,1-3H3.
What are the key properties of 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one?
2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one has a molecular weight of 349.88 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 142182390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).