(5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one

C34H25N3OS — CID 58795339

IUPAC(5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N(c2ccccc2)c2ccccc2)S/C1=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H25N3OS/c38-33-32(39-34(35-33)37(29-17-9-3-10-18-29)30-19-11-4-12-20-30)25-26-21-23-31(24-22-26)36(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-25H/b32-25+
InChIKeyCLAFKOMKELCZIJ-WGPBWIAQSA-N
MW523.66 g/mol
LogP8.97
Rot. Bonds6

About (5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one

(5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 58795339) has the molecular formula C34H25N3OS and a molecular weight of 523.66 g/mol. Its IUPAC name is (5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID58795339
Molecular FormulaC34H25N3OS
Molecular Weight523.66 g/mol
Exact Mass523.17
IUPAC Name(5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N(c2ccccc2)c2ccccc2)S/C1=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H25N3OS/c38-33-32(39-34(35-33)37(29-17-9-3-10-18-29)30-19-11-4-12-20-30)25-26-21-23-31(24-22-26)36(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-25H/b32-25+
InChIKeyCLAFKOMKELCZIJ-WGPBWIAQSA-N
XLogP8.97
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one (CID 58795339) is (5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N(c2ccccc2)c2ccccc2)S/C1=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is CLAFKOMKELCZIJ-WGPBWIAQSA-N. The full InChI is InChI=1S/C34H25N3OS/c38-33-32(39-34(35-33)37(29-17-9-3-10-18-29)30-19-11-4-12-20-30)25-26-21-23-31(24-22-26)36(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-25H/b32-25+.
What are the key properties of (5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one?
(5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 523.66 g/mol, XLogP of 8.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58795339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).