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

C20H21N3O3S2 — CID 55337707

IUPACN-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)c1
InChIInChI=1S/C20H21N3O3S2/c1-12-4-5-13(2)16(10-12)14(3)21-19(24)15-6-7-17-18(11-15)27-20-22-28(25,26)9-8-23(17)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,24)
InChIKeyYXZDCJIHNGQGMA-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.41
Rot. Bonds3

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

N-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide (PubChem CID 55337707) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
PubChem CID55337707
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)c1
InChIInChI=1S/C20H21N3O3S2/c1-12-4-5-13(2)16(10-12)14(3)21-19(24)15-6-7-17-18(11-15)27-20-22-28(25,26)9-8-23(17)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,24)
InChIKeyYXZDCJIHNGQGMA-UHFFFAOYSA-N
XLogP3.41
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate
CID 55455320
N-(5-chloro-2-methylphenyl)-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 2541463
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-phenyl-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 8713711
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
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
4-amino-N-[1-(2,5-dimethylphenyl)ethyl]-3-methylbenzamide
CID 43713071
2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide
CID 55343151
(4-propan-2-ylphenyl)methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603720
2,2-dioxo-N-(2-phenylphenyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55329314
[2-(dimethylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603652

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide (CID 55337707) is N-[1-(2,5-dimethylphenyl)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-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The canonical SMILES for N-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide is Cc1ccc(C)c(C(C)NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)c1.
What is the InChIKey of N-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The InChIKey is YXZDCJIHNGQGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-12-4-5-13(2)16(10-12)14(3)21-19(24)15-6-7-17-18(11-15)27-20-22-28(25,26)9-8-23(17)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,24).
What are the key properties of N-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
N-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide is sourced from PubChem (CID 55337707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).