(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

C22H16N4O4S — CID 34311621

About (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

(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 (PubChem CID 34311621) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 34311621
• Molecular Formula: C22H16N4O4S
• Molecular Weight: 432.46 g/mol
• Exact Mass: 432.09
• IUPAC Name: (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
• SMILES: CCN1C(=O)/C(=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)c2ccccc21
• InChI: 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-/m0/s1
• InChIKey: YAWNVRZKOLMYGB-QCPHZMBFSA-N
• XLogP: 1.95
• TPSA: 86.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.46
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCN1C(=O)/C(=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)c2ccccc21.

What is the InChIKey of (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?

The InChIKey is YAWNVRZKOLMYGB-QCPHZMBFSA-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-/m0/s1.

What are the key properties of (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?

(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 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-[(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 is sourced from PubChem (CID 34311621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).