(5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H16N4O4S — CID 34311628

IUPAC(5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCN1C(=O)/C(=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c2ccccc21
InChIInChI=1S/C22H16N4O4S/c1-2-25-13-8-4-3-7-12(13)17(20(25)27)18-21(28)26-22(31-18)23-19(24-26)16-11-29-14-9-5-6-10-15(14)30-16/h3-10,16H,2,11H2,1H3/b18-17-/t16-/m1/s1
InChIKeyYAWNVRZKOLMYGB-OTZFSBHDSA-N
MW432.46 g/mol
LogP1.95
Rot. Bonds2

About (5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 34311628) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is (5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-[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-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID34311628
Molecular FormulaC22H16N4O4S
Molecular Weight432.46 g/mol
Exact Mass432.09
IUPAC Name(5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCN1C(=O)/C(=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c2ccccc21
InChIInChI=1S/C22H16N4O4S/c1-2-25-13-8-4-3-7-12(13)17(20(25)27)18-21(28)26-22(31-18)23-19(24-26)16-11-29-14-9-5-6-10-15(14)30-16/h3-10,16H,2,11H2,1H3/b18-17-/t16-/m1/s1
InChIKeyYAWNVRZKOLMYGB-OTZFSBHDSA-N
XLogP1.95
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-[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-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34311621
(5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804671
(5Z)-5-[5-bromo-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804679
(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
2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3427056
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-(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
(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
(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-(1-butyl-2-oxoindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3875195

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-[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-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 34311628) is (5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-[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-(1-ethyl-2-oxoindol-3-ylidene)-[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-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCN1C(=O)/C(=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c2ccccc21.
What is the InChIKey of (5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is YAWNVRZKOLMYGB-OTZFSBHDSA-N. The full InChI is InChI=1S/C22H16N4O4S/c1-2-25-13-8-4-3-7-12(13)17(20(25)27)18-21(28)26-22(31-18)23-19(24-26)16-11-29-14-9-5-6-10-15(14)30-16/h3-10,16H,2,11H2,1H3/b18-17-/t16-/m1/s1.
What are the key properties of (5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 432.46 g/mol, XLogP of 1.95, 2 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-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 34311628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).