N'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide

C17H12F3N5O5S2 — CID 55523358

IUPACN'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIInChI=1S/C17H12F3N5O5S2/c18-17(19,20)10-2-3-11(13(8-10)25(27)28)21-22-15(26)9-1-4-12-14(7-9)31-16-23-32(29,30)6-5-24(12)16/h1-4,7-8,21H,5-6H2,(H,22,26)
InChIKeyPQKFVKOIUVQHIN-UHFFFAOYSA-N
MW487.44 g/mol
LogP2.98
Rot. Bonds4

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

N'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide (PubChem CID 55523358) has the molecular formula C17H12F3N5O5S2 and a molecular weight of 487.44 g/mol. Its IUPAC name is N'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide.

Molecular Properties

Compound NameN'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide
PubChem CID55523358
Molecular FormulaC17H12F3N5O5S2
Molecular Weight487.44 g/mol
Exact Mass487.02
IUPAC NameN'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIInChI=1S/C17H12F3N5O5S2/c18-17(19,20)10-2-3-11(13(8-10)25(27)28)21-22-15(26)9-1-4-12-14(7-9)31-16-23-32(29,30)6-5-24(12)16/h1-4,7-8,21H,5-6H2,(H,22,26)
InChIKeyPQKFVKOIUVQHIN-UHFFFAOYSA-N
XLogP2.98
TPSA134.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzohydrazide
CID 29409169
N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409858
3,4-dimethoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409295
4-(benzimidazol-1-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409619
4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29409098
methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate
CID 56576421
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
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
(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
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55335622
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
N-[2-methyl-5-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]phenyl]furan-2-carboxamide
CID 29409356

Frequently Asked Questions

What is the IUPAC name of N'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide?
The IUPAC name of N'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide (CID 55523358) is N'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide.
What is the SMILES notation for N'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide?
The canonical SMILES for N'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide is O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)SC1=NS(=O)(=O)CCN12.
What is the InChIKey of N'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide?
The InChIKey is PQKFVKOIUVQHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O5S2/c18-17(19,20)10-2-3-11(13(8-10)25(27)28)21-22-15(26)9-1-4-12-14(7-9)31-16-23-32(29,30)6-5-24(12)16/h1-4,7-8,21H,5-6H2,(H,22,26).
What are the key properties of N'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide?
N'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide has a molecular weight of 487.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-nitro-4-(trifluoromethyl)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide is sourced from PubChem (CID 55523358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).