(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

C21H13BrN4O4S — CID 18804671

IUPAC(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
SMILESCN1C(=O)/C(=c2\sc3nc(C4COc5ccccc5O4)nn3c2=O)c2cc(Br)ccc21
InChIInChI=1S/C21H13BrN4O4S/c1-25-12-7-6-10(22)8-11(12)16(19(25)27)17-20(28)26-21(31-17)23-18(24-26)15-9-29-13-4-2-3-5-14(13)30-15/h2-8,15H,9H2,1H3/b17-16-
InChIKeyXRYZDVJMRZPYPZ-MSUUIHNZSA-N
MW497.33 g/mol
LogP2.32
Rot. Bonds1

About (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

(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 (PubChem CID 18804671) has the molecular formula C21H13BrN4O4S and a molecular weight of 497.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18804671
Molecular FormulaC21H13BrN4O4S
Molecular Weight497.33 g/mol
Exact Mass495.98
IUPAC Name(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
SMILESCN1C(=O)/C(=c2\sc3nc(C4COc5ccccc5O4)nn3c2=O)c2cc(Br)ccc21
InChIInChI=1S/C21H13BrN4O4S/c1-25-12-7-6-10(22)8-11(12)16(19(25)27)17-20(28)26-21(31-17)23-18(24-26)15-9-29-13-4-2-3-5-14(13)30-15/h2-8,15H,9H2,1H3/b17-16-
InChIKeyXRYZDVJMRZPYPZ-MSUUIHNZSA-N
XLogP2.32
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-[(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)-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
2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4500339
(5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804565
(2Z)-2-(5-bromo-2-oxo-1-propylindol-3-ylidene)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 18804749
(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
(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
5-(1-methyl-2-oxoindol-3-ylidene)-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1286559
(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
(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2001390

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)/C(=c2\sc3nc(C4COc5ccccc5O4)nn3c2=O)c2cc(Br)ccc21.
What is the InChIKey of (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?
The InChIKey is XRYZDVJMRZPYPZ-MSUUIHNZSA-N. The full InChI is InChI=1S/C21H13BrN4O4S/c1-25-12-7-6-10(22)8-11(12)16(19(25)27)17-20(28)26-21(31-17)23-18(24-26)15-9-29-13-4-2-3-5-14(13)30-15/h2-8,15H,9H2,1H3/b17-16-.
What are the key properties of (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?
(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 has a molecular weight of 497.33 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18804671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).