2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide

C16H13N5O4S2 — CID 55343151

IUPAC2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1cccnc1
InChIInChI=1S/C16H13N5O4S2/c22-14(18-19-15(23)11-2-1-5-17-9-11)10-3-4-12-13(8-10)26-16-20-27(24,25)7-6-21(12)16/h1-5,8-9H,6-7H2,(H,18,22)(H,19,23)
InChIKeyFDNOMHNWTMDFPQ-UHFFFAOYSA-N
MW403.45 g/mol
LogP0.77
Rot. Bonds2

About 2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide

2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide (PubChem CID 55343151) has the molecular formula C16H13N5O4S2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide.

Molecular Properties

Compound Name2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide
PubChem CID55343151
Molecular FormulaC16H13N5O4S2
Molecular Weight403.45 g/mol
Exact Mass403.04
IUPAC Name2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1cccnc1
InChIInChI=1S/C16H13N5O4S2/c22-14(18-19-15(23)11-2-1-5-17-9-11)10-3-4-12-13(8-10)26-16-20-27(24,25)7-6-21(12)16/h1-5,8-9H,6-7H2,(H,18,22)(H,19,23)
InChIKeyFDNOMHNWTMDFPQ-UHFFFAOYSA-N
XLogP0.77
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide?
The IUPAC name of 2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide (CID 55343151) is 2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide.
What is the SMILES notation for 2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide?
The canonical SMILES for 2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide is O=C(NNC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1cccnc1.
What is the InChIKey of 2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide?
The InChIKey is FDNOMHNWTMDFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S2/c22-14(18-19-15(23)11-2-1-5-17-9-11)10-3-4-12-13(8-10)26-16-20-27(24,25)7-6-21(12)16/h1-5,8-9H,6-7H2,(H,18,22)(H,19,23).
What are the key properties of 2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide?
2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide has a molecular weight of 403.45 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide is sourced from PubChem (CID 55343151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).