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

C42H44N2O6S4 — CID 160736895

IUPACethyl 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
SMILESCCOC(=O)C(C(=O)C(C)(C)SCc1ccc(CO)cc1)c1nc(-c2ccccc2)sc1C.Cc1sc(-c2ccccc2)nc1C1=C(O)C(C)(C)SC1=O
InChIInChI=1S/C26H29NO4S2.C16H15NO2S2/c1-5-31-25(30)21(22-17(2)33-24(27-22)20-9-7-6-8-10-20)23(29)26(3,4)32-16-19-13-11-18(15-28)12-14-19;1-9-12(11-13(18)16(2,3)21-15(11)19)17-14(20-9)10-7-5-4-6-8-10/h6-14,21,28H,5,15-16H2,1-4H3;4-8,18H,1-3H3
InChIKeyRVBMYANZTMTINN-UHFFFAOYSA-N
MW801.09 g/mol
LogP9.98
Rot. Bonds12

About 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

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 (PubChem CID 160736895) has the molecular formula C42H44N2O6S4 and a molecular weight of 801.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID160736895
Molecular FormulaC42H44N2O6S4
Molecular Weight801.09 g/mol
Exact Mass800.21
IUPAC Nameethyl 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
SMILESCCOC(=O)C(C(=O)C(C)(C)SCc1ccc(CO)cc1)c1nc(-c2ccccc2)sc1C.Cc1sc(-c2ccccc2)nc1C1=C(O)C(C)(C)SC1=O
InChIInChI=1S/C26H29NO4S2.C16H15NO2S2/c1-5-31-25(30)21(22-17(2)33-24(27-22)20-9-7-6-8-10-20)23(29)26(3,4)32-16-19-13-11-18(15-28)12-14-19;1-9-12(11-13(18)16(2,3)21-15(11)19)17-14(20-9)10-7-5-4-6-8-10/h6-14,21,28H,5,15-16H2,1-4H3;4-8,18H,1-3H3
InChIKeyRVBMYANZTMTINN-UHFFFAOYSA-N
XLogP9.98
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
CID 20743352
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
ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
CID 10684320
3-chloro-2,2-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 108769918
5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4-hydroxy-5,5-dimethyl-3-(5-methyl-2-phenyl-1,3-thiazol-4-yl)furan-2-one
CID 159883092
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2-methylpropyl N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]carbamate
CID 108747904
ethyl 2-amino-2-(5-amino-6-phenyl-2-pyridinyl)acetate
CID 118393279
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 66854770
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CID 126091650
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C(=O)C(C)(C)SCc1ccc(CO)cc1)c1nc(-c2ccccc2)sc1C.Cc1sc(-c2ccccc2)nc1C1=C(O)C(C)(C)SC1=O.
What is the InChIKey of 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?
The InChIKey is RVBMYANZTMTINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S2.C16H15NO2S2/c1-5-31-25(30)21(22-17(2)33-24(27-22)20-9-7-6-8-10-20)23(29)26(3,4)32-16-19-13-11-18(15-28)12-14-19;1-9-12(11-13(18)16(2,3)21-15(11)19)17-14(20-9)10-7-5-4-6-8-10/h6-14,21,28H,5,15-16H2,1-4H3;4-8,18H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 801.09 g/mol, XLogP of 9.98, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160736895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).