(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

C23H15N3O3S — CID 1302492

IUPAC(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
SMILESO=c1/c(=C/c2cccc3ccccc23)sc2nc([C@H]3COc4ccccc4O3)nn12
InChIInChI=1S/C23H15N3O3S/c27-22-20(12-15-8-5-7-14-6-1-2-9-16(14)15)30-23-24-21(25-26(22)23)19-13-28-17-10-3-4-11-18(17)29-19/h1-12,19H,13H2/b20-12-/t19-/m1/s1
InChIKeyBNKKSEZTEARSBO-CNJGYECJSA-N
MW413.46 g/mol
LogP3.36
Rot. Bonds2

About (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

(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 (PubChem CID 1302492) has the molecular formula C23H15N3O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1302492
Molecular FormulaC23H15N3O3S
Molecular Weight413.46 g/mol
Exact Mass413.08
IUPAC Name(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
SMILESO=c1/c(=C/c2cccc3ccccc23)sc2nc([C@H]3COc4ccccc4O3)nn12
InChIInChI=1S/C23H15N3O3S/c27-22-20(12-15-8-5-7-14-6-1-2-9-16(14)15)30-23-24-21(25-26(22)23)19-13-28-17-10-3-4-11-18(17)29-19/h1-12,19H,13H2/b20-12-/t19-/m1/s1
InChIKeyBNKKSEZTEARSBO-CNJGYECJSA-N
XLogP3.36
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
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
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4688674
(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)-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
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4506094
(5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18805050
(5E)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 27303634

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1/c(=C/c2cccc3ccccc23)sc2nc([C@H]3COc4ccccc4O3)nn12.
What is the InChIKey of (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?
The InChIKey is BNKKSEZTEARSBO-CNJGYECJSA-N. The full InChI is InChI=1S/C23H15N3O3S/c27-22-20(12-15-8-5-7-14-6-1-2-9-16(14)15)30-23-24-21(25-26(22)23)19-13-28-17-10-3-4-11-18(17)29-19/h1-12,19H,13H2/b20-12-/t19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.46 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1302492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).