(2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one

C21H27NO2S — CID 7072882

IUPAC(2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc([C@@H]2SCC(=O)N2CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO2S/c1-24-18-4-2-17(3-5-18)20-22(19(23)12-25-20)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16,20H,6-13H2,1H3/t14?,15?,16?,20-,21?/m0/s1
InChIKeyYYSJHNTZISOVJS-CQLMTFPYSA-N
MW357.52 g/mol
LogP4.49
Rot. Bonds4

About (2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one

(2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 7072882) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID7072882
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc([C@@H]2SCC(=O)N2CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO2S/c1-24-18-4-2-17(3-5-18)20-22(19(23)12-25-20)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16,20H,6-13H2,1H3/t14?,15?,16?,20-,21?/m0/s1
InChIKeyYYSJHNTZISOVJS-CQLMTFPYSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-methoxyphenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 720979
methyl 3-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
CID 3402208
3-[(3-hydroxy-1-adamantyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3243441
2-(4-methoxyphenyl)-3-[2-(propan-2-ylamino)ethyl]-1,3-thiazolidin-4-one
CID 42815102
2-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 4788849
2-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 3866399
3-[2-(2-hydroxyethylsulfanyl)ethyl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3832795
2-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 42814433
methyl 6-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate
CID 3806298
3-[(4-methoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 11842574
3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylphenyl)-1,3-thiazolidin-4-one
CID 3874642
2-(1-adamantyl)-1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 122331404

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one (CID 7072882) is (2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one is COc1ccc([C@@H]2SCC(=O)N2CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is YYSJHNTZISOVJS-CQLMTFPYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-24-18-4-2-17(3-5-18)20-22(19(23)12-25-20)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16,20H,6-13H2,1H3/t14?,15?,16?,20-,21?/m0/s1.
What are the key properties of (2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
(2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 357.52 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 7072882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).