4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one

C26H16N2O2S2 — CID 3089572

IUPAC4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one
SMILESO=C1SC(c2ccccc2)=NC1=Cc1ccc(C=C2N=C(c3ccccc3)SC2=O)cc1
InChIInChI=1S/C26H16N2O2S2/c29-25-21(27-23(31-25)19-7-3-1-4-8-19)15-17-11-13-18(14-12-17)16-22-26(30)32-24(28-22)20-9-5-2-6-10-20/h1-16H
InChIKeyPFOTXFINRCOJDQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.81
Rot. Bonds4

About 4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one

4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one (PubChem CID 3089572) has the molecular formula C26H16N2O2S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one
PubChem CID3089572
Molecular FormulaC26H16N2O2S2
Molecular Weight452.56 g/mol
Exact Mass452.07
IUPAC Name4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one
SMILESO=C1SC(c2ccccc2)=NC1=Cc1ccc(C=C2N=C(c3ccccc3)SC2=O)cc1
InChIInChI=1S/C26H16N2O2S2/c29-25-21(27-23(31-25)19-7-3-1-4-8-19)15-17-11-13-18(14-12-17)16-22-26(30)32-24(28-22)20-9-5-2-6-10-20/h1-16H
InChIKeyPFOTXFINRCOJDQ-UHFFFAOYSA-N
XLogP5.81
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)methylidene]-2-phenyl-1,3-thiazol-5-one
CID 712140
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-5-one
CID 6537013
(4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one
CID 5293905
(5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 2097942
5-(naphthalen-2-ylmethylidene)-2-phenyl-1,3-thiazol-4-one
CID 788766
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
(2Z)-2-benzylidene-3-phenylindole
CID 164680882
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 7206300
5-[(4-chlorophenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
CID 71951452
4-[(4-aminophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71414757
5-[(2-methylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 175143349
(5E)-5-benzylidene-1,3-diphenyl-2H-1,2,4-triazin-6-one
CID 6085341

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one?
The IUPAC name of 4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one (CID 3089572) is 4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one.
What is the SMILES notation for 4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one?
The canonical SMILES for 4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one is O=C1SC(c2ccccc2)=NC1=Cc1ccc(C=C2N=C(c3ccccc3)SC2=O)cc1.
What is the InChIKey of 4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one?
The InChIKey is PFOTXFINRCOJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2S2/c29-25-21(27-23(31-25)19-7-3-1-4-8-19)15-17-11-13-18(14-12-17)16-22-26(30)32-24(28-22)20-9-5-2-6-10-20/h1-16H.
What are the key properties of 4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one?
4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one has a molecular weight of 452.56 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-oxo-2-phenyl-1,3-thiazol-4-ylidene)methyl]phenyl]methylidene]-2-phenyl-1,3-thiazol-5-one is sourced from PubChem (CID 3089572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).