(5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

C34H32N2O6S — CID 58785606

IUPAC(5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCOc1ccc(N(c2ccc(/C=C3/OC(=S)N(CCc4ccc(OC)cc4OC)C3=O)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H32N2O6S/c1-38-28-15-10-26(11-16-28)36(27-12-17-29(39-2)18-13-27)25-8-5-23(6-9-25)21-32-33(37)35(34(43)42-32)20-19-24-7-14-30(40-3)22-31(24)41-4/h5-18,21-22H,19-20H2,1-4H3/b32-21+
InChIKeyPIFYXHXHYYNING-RUMWWMSVSA-N
MW596.70 g/mol
LogP6.92
Rot. Bonds11

About (5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

(5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 58785606) has the molecular formula C34H32N2O6S and a molecular weight of 596.70 g/mol. Its IUPAC name is (5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID58785606
Molecular FormulaC34H32N2O6S
Molecular Weight596.70 g/mol
Exact Mass596.20
IUPAC Name(5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCOc1ccc(N(c2ccc(/C=C3/OC(=S)N(CCc4ccc(OC)cc4OC)C3=O)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H32N2O6S/c1-38-28-15-10-26(11-16-28)36(27-12-17-29(39-2)18-13-27)25-8-5-23(6-9-25)21-32-33(37)35(34(43)42-32)20-19-24-7-14-30(40-3)22-31(24)41-4/h5-18,21-22H,19-20H2,1-4H3/b32-21+
InChIKeyPIFYXHXHYYNING-RUMWWMSVSA-N
XLogP6.92
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (CID 58785606) is (5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is COc1ccc(N(c2ccc(/C=C3/OC(=S)N(CCc4ccc(OC)cc4OC)C3=O)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is PIFYXHXHYYNING-RUMWWMSVSA-N. The full InChI is InChI=1S/C34H32N2O6S/c1-38-28-15-10-26(11-16-28)36(27-12-17-29(39-2)18-13-27)25-8-5-23(6-9-25)21-32-33(37)35(34(43)42-32)20-19-24-7-14-30(40-3)22-31(24)41-4/h5-18,21-22H,19-20H2,1-4H3/b32-21+.
What are the key properties of (5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
(5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 596.70 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 58785606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).