2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione

C21H20ClNO3S — CID 77456033

IUPAC2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
SMILESCc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC(=CC2CCOCC2)C1=O
InChIInChI=1S/C21H20ClNO3S/c1-12-19(23-21(27-12)14-2-4-16(22)5-3-14)18-17(24)11-15(20(18)25)10-13-6-8-26-9-7-13/h2-5,10,13,18H,6-9,11H2,1H3
InChIKeyYCERKGPYNVECQR-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.75
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione

2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione (PubChem CID 77456033) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
PubChem CID77456033
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
SMILESCc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC(=CC2CCOCC2)C1=O
InChIInChI=1S/C21H20ClNO3S/c1-12-19(23-21(27-12)14-2-4-16(22)5-3-14)18-17(24)11-15(20(18)25)10-13-6-8-26-9-7-13/h2-5,10,13,18H,6-9,11H2,1H3
InChIKeyYCERKGPYNVECQR-UHFFFAOYSA-N
XLogP4.75
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione;(4E)-2-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione
CID 159752129
3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-6,6-dimethylpiperidine-2,4-dione
CID 91567674
2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-3-hydroxy-5,5-dimethylcyclohexan-1-one
CID 142182390
(1S,2R,6S,7R)-4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 70826513
2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione
CID 66926115
2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione
CID 59562436
[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 38491382
N-(4-aminocyclohexyl)-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119477613
methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate
CID 88579720
[(E)-3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-2-oxohept-3-en-4-yl] morpholine-4-carboxylate
CID 142159429
3-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-azaspiro[4.5]decane-2,4-dione
CID 90766086
2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione
CID 89013900

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The IUPAC name of 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione (CID 77456033) is 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The canonical SMILES for 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione is Cc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC(=CC2CCOCC2)C1=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
The InChIKey is YCERKGPYNVECQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-12-19(23-21(27-12)14-2-4-16(22)5-3-14)18-17(24)11-15(20(18)25)10-13-6-8-26-9-7-13/h2-5,10,13,18H,6-9,11H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione?
2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione has a molecular weight of 401.92 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-(oxan-4-ylmethylidene)cyclopentane-1,3-dione is sourced from PubChem (CID 77456033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).