3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide

C35H36N2O5S2 — CID 139981616

IUPAC3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1ccc(CCSCC[C@@H]2S[C@@H](c3ccc(OCc4ccccc4)cc3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC
InChIInChI=1S/C35H36N2O5S2/c1-40-30-16-11-24(21-31(30)41-2)17-19-43-20-18-32-34(39)37(28-10-6-9-27(22-28)33(36)38)35(44-32)26-12-14-29(15-13-26)42-23-25-7-4-3-5-8-25/h3-16,21-22,32,35H,17-20,23H2,1-2H3,(H2,36,38)/t32-,35-/m0/s1
InChIKeyMUPPWZWIHAQDAS-SHUZPENHSA-N
MW628.82 g/mol
LogP6.89
Rot. Bonds14

About 3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide

3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide (PubChem CID 139981616) has the molecular formula C35H36N2O5S2 and a molecular weight of 628.82 g/mol. Its IUPAC name is 3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide
PubChem CID139981616
Molecular FormulaC35H36N2O5S2
Molecular Weight628.82 g/mol
Exact Mass628.21
IUPAC Name3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1ccc(CCSCC[C@@H]2S[C@@H](c3ccc(OCc4ccccc4)cc3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC
InChIInChI=1S/C35H36N2O5S2/c1-40-30-16-11-24(21-31(30)41-2)17-19-43-20-18-32-34(39)37(28-10-6-9-27(22-28)33(36)38)35(44-32)26-12-14-29(15-13-26)42-23-25-7-4-3-5-8-25/h3-16,21-22,32,35H,17-20,23H2,1-2H3,(H2,36,38)/t32-,35-/m0/s1
InChIKeyMUPPWZWIHAQDAS-SHUZPENHSA-N
XLogP6.89
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 10122234
3-[5-[2-[[2-(3,4-dimethoxyphenyl)-1,1,2,2-tetrahydroxyethyl]amino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide
CID 134321998
3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide
CID 10167692
3-[(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-hex-1-ynylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 10282481
3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 10188890
3-[5-[2-[2-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-3-yl]benzamide
CID 85338322
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
3-(3-methoxyphenyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 11842579
3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 4689601
(2S,5R)-5-[2-[2-(3-ethoxy-4-methoxyphenyl)ethylamino]ethyl]-3-[3-[hydroxy(methoxy)methyl]phenyl]-5-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 142112402
N-[(3,4-dimethoxyphenyl)methyl]-4-(phenoxymethyl)benzamide
CID 112789277
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide (CID 139981616) is 3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide is COc1ccc(CCSCC[C@@H]2S[C@@H](c3ccc(OCc4ccccc4)cc3)N(c3cccc(C(N)=O)c3)C2=O)cc1OC.
What is the InChIKey of 3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is MUPPWZWIHAQDAS-SHUZPENHSA-N. The full InChI is InChI=1S/C35H36N2O5S2/c1-40-30-16-11-24(21-31(30)41-2)17-19-43-20-18-32-34(39)37(28-10-6-9-27(22-28)33(36)38)35(44-32)26-12-14-29(15-13-26)42-23-25-7-4-3-5-8-25/h3-16,21-22,32,35H,17-20,23H2,1-2H3,(H2,36,38)/t32-,35-/m0/s1.
What are the key properties of 3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide?
3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 628.82 g/mol, XLogP of 6.89, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 139981616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).