methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate

C25H26ClNO4S2 — CID 20743352

IUPACmethyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
SMILESCOC(=O)C(C(=O)C(C)(C)SCc1ccc(OC)cc1)c1nc(-c2ccc(Cl)cc2)sc1C
InChIInChI=1S/C25H26ClNO4S2/c1-15-21(27-23(33-15)17-8-10-18(26)11-9-17)20(24(29)31-5)22(28)25(2,3)32-14-16-6-12-19(30-4)13-7-16/h6-13,20H,14H2,1-5H3
InChIKeyHTFSIPKHILSXQK-UHFFFAOYSA-N
MW504.07 g/mol
LogP6.32
Rot. Bonds9

About methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate

methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate (PubChem CID 20743352) has the molecular formula C25H26ClNO4S2 and a molecular weight of 504.07 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
PubChem CID20743352
Molecular FormulaC25H26ClNO4S2
Molecular Weight504.07 g/mol
Exact Mass503.10
IUPAC Namemethyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
SMILESCOC(=O)C(C(=O)C(C)(C)SCc1ccc(OC)cc1)c1nc(-c2ccc(Cl)cc2)sc1C
InChIInChI=1S/C25H26ClNO4S2/c1-15-21(27-23(33-15)17-8-10-18(26)11-9-17)20(24(29)31-5)22(28)25(2,3)32-14-16-6-12-19(30-4)13-7-16/h6-13,20H,14H2,1-5H3
InChIKeyHTFSIPKHILSXQK-UHFFFAOYSA-N
XLogP6.32
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-methyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-oxopentanoate;4-hydroxy-5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)thiophen-2-one
CID 160736895
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
CID 21470441
3-(6-chloro-2,3,4-trimethylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;methyl 2-(6-chloro-2,3,4-trimethylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
CID 158897232
3-(2-chloro-5-methylphenyl)-4-hydroxy-5,5-dimethylthiophen-2-one;ethyl 2-(2-chloro-5-methylphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
CID 159892948
methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
CID 24951029
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 7517999
2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 82427094
2-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)propan-2-yl]acetamide
CID 113091682
4-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 43811421
2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 71567915
N-(4-chlorophenyl)-2-[6-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide
CID 16916774
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate?
The IUPAC name of methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate (CID 20743352) is methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate.
What is the SMILES notation for methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate?
The canonical SMILES for methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate is COC(=O)C(C(=O)C(C)(C)SCc1ccc(OC)cc1)c1nc(-c2ccc(Cl)cc2)sc1C.
What is the InChIKey of methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate?
The InChIKey is HTFSIPKHILSXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4S2/c1-15-21(27-23(33-15)17-8-10-18(26)11-9-17)20(24(29)31-5)22(28)25(2,3)32-14-16-6-12-19(30-4)13-7-16/h6-13,20H,14H2,1-5H3.
What are the key properties of methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate?
methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate has a molecular weight of 504.07 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate is sourced from PubChem (CID 20743352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).