N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide

C16H18N6O3S3 — CID 56582024

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
SMILESCCn1c(CCNC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)n[nH]c1=S
InChIInChI=1S/C16H18N6O3S3/c1-2-21-13(18-19-15(21)26)5-6-17-14(23)10-3-4-11-12(9-10)27-16-20-28(24,25)8-7-22(11)16/h3-4,9H,2,5-8H2,1H3,(H,17,23)(H,19,26)
InChIKeyHQVJMCLFPZGSDW-UHFFFAOYSA-N
MW438.56 g/mol
LogP1.54
Rot. Bonds5

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide (PubChem CID 56582024) has the molecular formula C16H18N6O3S3 and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
PubChem CID56582024
Molecular FormulaC16H18N6O3S3
Molecular Weight438.56 g/mol
Exact Mass438.06
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
SMILESCCn1c(CCNC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)n[nH]c1=S
InChIInChI=1S/C16H18N6O3S3/c1-2-21-13(18-19-15(21)26)5-6-17-14(23)10-3-4-11-12(9-10)27-16-20-28(24,25)8-7-22(11)16/h3-4,9H,2,5-8H2,1H3,(H,17,23)(H,19,26)
InChIKeyHQVJMCLFPZGSDW-UHFFFAOYSA-N
XLogP1.54
TPSA112.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(butan-2-ylamino)-3-oxopropyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55948039
2,2-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 51154079
N-[2-(tert-butylamino)-2-oxoethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 51213611
N-(3-methylbutan-2-yl)-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 17408899
[2-(dimethylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603652
N-[(2-methoxyphenyl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 7551248
2,2-dioxo-N-phenyl-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 8713711
N-[[4-(methylsulfamoyl)phenyl]methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55586624
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 56562587
N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55659009
2,2-dioxo-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 17442054
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 56562482

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide (CID 56582024) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide is CCn1c(CCNC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The InChIKey is HQVJMCLFPZGSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S3/c1-2-21-13(18-19-15(21)26)5-6-17-14(23)10-3-4-11-12(9-10)27-16-20-28(24,25)8-7-22(11)16/h3-4,9H,2,5-8H2,1H3,(H,17,23)(H,19,26).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide has a molecular weight of 438.56 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide is sourced from PubChem (CID 56582024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).