(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

C22H19N3O4S — CID 40974700

IUPAC(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
SMILESCCCOc1ccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1
InChIInChI=1S/C22H19N3O4S/c1-2-11-27-15-9-7-14(8-10-15)12-19-21(26)25-22(30-19)23-20(24-25)18-13-28-16-5-3-4-6-17(16)29-18/h3-10,12,18H,2,11,13H2,1H3/b19-12-/t18-/m1/s1
InChIKeySFQZSZNBLFCVKA-GEBKJHSDSA-N
MW421.48 g/mol
LogP3.00
Rot. Bonds5

About (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

(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 (PubChem CID 40974700) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40974700
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name(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
SMILESCCCOc1ccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1
InChIInChI=1S/C22H19N3O4S/c1-2-11-27-15-9-7-14(8-10-15)12-19-21(26)25-22(30-19)23-20(24-25)18-13-28-16-5-3-4-6-17(16)29-18/h3-10,12,18H,2,11,13H2,1H3/b19-12-/t18-/m1/s1
InChIKeySFQZSZNBLFCVKA-GEBKJHSDSA-N
XLogP3.00
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(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
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-[(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
(2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6525024
2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5048515

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOc1ccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1.
What is the InChIKey of (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?
The InChIKey is SFQZSZNBLFCVKA-GEBKJHSDSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-2-11-27-15-9-7-14(8-10-15)12-19-21(26)25-22(30-19)23-20(24-25)18-13-28-16-5-3-4-6-17(16)29-18/h3-10,12,18H,2,11,13H2,1H3/b19-12-/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40974700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).