(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

C38H44N2O6S — CID 142112402

IUPAC(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
SMILESCCOc1cc(CCNCC[C@@]2(C)S[C@@H](c3ccc(OCc4ccccc4)cc3)N(c3cccc(C(O)OC)c3)C2=O)ccc1OC
InChIInChI=1S/C38H44N2O6S/c1-5-45-34-24-27(14-19-33(34)43-3)20-22-39-23-21-38(2)37(42)40(31-13-9-12-30(25-31)36(41)44-4)35(47-38)29-15-17-32(18-16-29)46-26-28-10-7-6-8-11-28/h6-19,24-25,35-36,39,41H,5,20-23,26H2,1-4H3/t35-,36?,38+/m0/s1
InChIKeyFVXGXNJYYHVBLJ-RPWNLYHOSA-N
MW656.85 g/mol
LogP7.07
Rot. Bonds16

About (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

(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 (PubChem CID 142112402) has the molecular formula C38H44N2O6S and a molecular weight of 656.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142112402
Molecular FormulaC38H44N2O6S
Molecular Weight656.85 g/mol
Exact Mass656.29
IUPAC Name(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
SMILESCCOc1cc(CCNCC[C@@]2(C)S[C@@H](c3ccc(OCc4ccccc4)cc3)N(c3cccc(C(O)OC)c3)C2=O)ccc1OC
InChIInChI=1S/C38H44N2O6S/c1-5-45-34-24-27(14-19-33(34)43-3)20-22-39-23-21-38(2)37(42)40(31-13-9-12-30(25-31)36(41)44-4)35(47-38)29-15-17-32(18-16-29)46-26-28-10-7-6-8-11-28/h6-19,24-25,35-36,39,41H,5,20-23,26H2,1-4H3/t35-,36?,38+/m0/s1
InChIKeyFVXGXNJYYHVBLJ-RPWNLYHOSA-N
XLogP7.07
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc(CCNCC[C@@]2(C)S[C@@H](c3ccc(OCc4ccccc4)cc3)N(c3cccc(C(O)OC)c3)C2=O)ccc1OC.
What is the InChIKey of (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?
The InChIKey is FVXGXNJYYHVBLJ-RPWNLYHOSA-N. The full InChI is InChI=1S/C38H44N2O6S/c1-5-45-34-24-27(14-19-33(34)43-3)20-22-39-23-21-38(2)37(42)40(31-13-9-12-30(25-31)36(41)44-4)35(47-38)29-15-17-32(18-16-29)46-26-28-10-7-6-8-11-28/h6-19,24-25,35-36,39,41H,5,20-23,26H2,1-4H3/t35-,36?,38+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 656.85 g/mol, XLogP of 7.07, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142112402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).