(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C25H17N3O5S — CID 27308968

IUPAC(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(=O)c1ccc(-c2ccc(/C=c3\sc4nc([C@@H]5COc6ccccc6O5)nn4c3=O)o2)cc1
InChIInChI=1S/C25H17N3O5S/c1-14(29)15-6-8-16(9-7-15)18-11-10-17(32-18)12-22-24(30)28-25(34-22)26-23(27-28)21-13-31-19-4-2-3-5-20(19)33-21/h2-12,21H,13H2,1H3/b22-12-/t21-/m0/s1
InChIKeyHGRMYGCZCFIVNI-QPLWNTGLSA-N
MW471.49 g/mol
LogP3.67
Rot. Bonds4

About (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 27308968) has the molecular formula C25H17N3O5S and a molecular weight of 471.49 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID27308968
Molecular FormulaC25H17N3O5S
Molecular Weight471.49 g/mol
Exact Mass471.09
IUPAC Name(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(=O)c1ccc(-c2ccc(/C=c3\sc4nc([C@@H]5COc6ccccc6O5)nn4c3=O)o2)cc1
InChIInChI=1S/C25H17N3O5S/c1-14(29)15-6-8-16(9-7-15)18-11-10-17(32-18)12-22-24(30)28-25(34-22)26-23(27-28)21-13-31-19-4-2-3-5-20(19)33-21/h2-12,21H,13H2,1H3/b22-12-/t21-/m0/s1
InChIKeyHGRMYGCZCFIVNI-QPLWNTGLSA-N
XLogP3.67
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one with MolForge

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Related Compounds

(5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1302492
(5E)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 40619524
(5E)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34311207
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4143948
(5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 40974700
(5Z)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34311526
(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527324
4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 6196521
(5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34311636
(5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 75464513
(5Z)-2-phenyl-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 7454576
acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione)
CID 163330282

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 27308968) is (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(=O)c1ccc(-c2ccc(/C=c3\sc4nc([C@@H]5COc6ccccc6O5)nn4c3=O)o2)cc1.
What is the InChIKey of (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is HGRMYGCZCFIVNI-QPLWNTGLSA-N. The full InChI is InChI=1S/C25H17N3O5S/c1-14(29)15-6-8-16(9-7-15)18-11-10-17(32-18)12-22-24(30)28-25(34-22)26-23(27-28)21-13-31-19-4-2-3-5-20(19)33-21/h2-12,21H,13H2,1H3/b22-12-/t21-/m0/s1.
What are the key properties of (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 471.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 27308968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).