4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde

C25H17N3O2S — CID 40891116

IUPAC4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde
SMILESO=Cc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(c2ccccc2)=NN=3)cc1
InChIInChI=1S/C25H17N3O2S/c29-16-18-13-11-17(12-14-18)15-21-24(30)28-23(20-9-5-2-6-10-20)22(26-27-25(28)31-21)19-7-3-1-4-8-19/h1-16,23H/b21-15+/t23-/m0/s1
InChIKeyOALPZFJPSSTQMB-QFVBLGFASA-N
MW423.50 g/mol
LogP3.18
Rot. Bonds4

About 4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde

4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde (PubChem CID 40891116) has the molecular formula C25H17N3O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde
PubChem CID40891116
Molecular FormulaC25H17N3O2S
Molecular Weight423.50 g/mol
Exact Mass423.10
IUPAC Name4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde
SMILESO=Cc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(c2ccccc2)=NN=3)cc1
InChIInChI=1S/C25H17N3O2S/c29-16-18-13-11-17(12-14-18)15-21-24(30)28-23(20-9-5-2-6-10-20)22(26-27-25(28)31-21)19-7-3-1-4-8-19/h1-16,23H/b21-15+/t23-/m0/s1
InChIKeyOALPZFJPSSTQMB-QFVBLGFASA-N
XLogP3.18
TPSA63.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R,7E)-7-[(4-fluorophenyl)methylidene]-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-6-one
CID 7357706
(7Z)-7-[(4-nitrophenyl)methylidene]-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-6-one
CID 5291739
(5Z)-5-benzylidene-8-phenyl-4-thia-2,7-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2-dien-6-one
CID 12865776
ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2720827
(2E)-2-[(4-chlorophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 6384196
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5334088
ethyl (2E,5S)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2140268
5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23745561
(11S,14Z)-14-[(4-methylphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631004
4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 2719173
14-[(4-hydroxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3480132
ethyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40624042

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde?
The IUPAC name of 4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde (CID 40891116) is 4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde?
The canonical SMILES for 4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde is O=Cc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(c2ccccc2)=NN=3)cc1.
What is the InChIKey of 4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde?
The InChIKey is OALPZFJPSSTQMB-QFVBLGFASA-N. The full InChI is InChI=1S/C25H17N3O2S/c29-16-18-13-11-17(12-14-18)15-21-24(30)28-23(20-9-5-2-6-10-20)22(26-27-25(28)31-21)19-7-3-1-4-8-19/h1-16,23H/b21-15+/t23-/m0/s1.
What are the key properties of 4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde?
4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde has a molecular weight of 423.50 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(4S)-6-oxo-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-7-ylidene]methyl]benzaldehyde is sourced from PubChem (CID 40891116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).