(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

C20H15N3O4S — CID 34311207

IUPAC(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
SMILESCOc1cccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c1
InChIInChI=1S/C20H15N3O4S/c1-25-13-6-4-5-12(9-13)10-17-19(24)23-20(28-17)21-18(22-23)16-11-26-14-7-2-3-8-15(14)27-16/h2-10,16H,11H2,1H3/b17-10+/t16-/m1/s1
InChIKeySFHGEKNAVNJIQP-FCNRDGCESA-N
MW393.42 g/mol
LogP2.22
Rot. Bonds3

About (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

(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 (PubChem CID 34311207) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID34311207
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name(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
SMILESCOc1cccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c1
InChIInChI=1S/C20H15N3O4S/c1-25-13-6-4-5-12(9-13)10-17-19(24)23-20(28-17)21-18(22-23)16-11-26-14-7-2-3-8-15(14)27-16/h2-10,16H,11H2,1H3/b17-10+/t16-/m1/s1
InChIKeySFHGEKNAVNJIQP-FCNRDGCESA-N
XLogP2.22
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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
(5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6184170
(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-(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-[(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
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3283935
(5Z)-2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6156290
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c1.
What is the InChIKey of (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?
The InChIKey is SFHGEKNAVNJIQP-FCNRDGCESA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-25-13-6-4-5-12(9-13)10-17-19(24)23-20(28-17)21-18(22-23)16-11-26-14-7-2-3-8-15(14)27-16/h2-10,16H,11H2,1H3/b17-10+/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.42 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 34311207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).