7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide

C9H5F3N4O3S — CID 175982196

IUPAC7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide
SMILESNNC(=O)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIInChI=1S/C9H5F3N4O3S/c10-9(11,12)3-1-4-6(5(2-3)16(18)19)20-8(14-4)7(17)15-13/h1-2H,13H2,(H,15,17)
InChIKeyAPEDIOIEPRJKHA-UHFFFAOYSA-N
MW306.23 g/mol
LogP1.83
Rot. Bonds2

About 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide

7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide (PubChem CID 175982196) has the molecular formula C9H5F3N4O3S and a molecular weight of 306.23 g/mol. Its IUPAC name is 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide.

Molecular Properties

Compound Name7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide
PubChem CID175982196
Molecular FormulaC9H5F3N4O3S
Molecular Weight306.23 g/mol
Exact Mass306.00
IUPAC Name7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide
SMILESNNC(=O)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIInChI=1S/C9H5F3N4O3S/c10-9(11,12)3-1-4-6(5(2-3)16(18)19)20-8(14-4)7(17)15-13/h1-2H,13H2,(H,15,17)
InChIKeyAPEDIOIEPRJKHA-UHFFFAOYSA-N
XLogP1.83
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-nitro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 67607080
7-nitro-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 67608679
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 67607039
7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 170783581
N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide
CID 170783587
methyl 7-nitro-2,5-bis(trifluoromethyl)benzimidazole-1-carboxylate
CID 22908766
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 38135569
N-(6-amino-5-nitro-2-pyridinyl)-3,5-bis(trifluoromethyl)benzamide
CID 141373198
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide
CID 22617146
2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 15906757

Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide?
The IUPAC name of 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide (CID 175982196) is 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide.
What is the SMILES notation for 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide?
The canonical SMILES for 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide is NNC(=O)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1.
What is the InChIKey of 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide?
The InChIKey is APEDIOIEPRJKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O3S/c10-9(11,12)3-1-4-6(5(2-3)16(18)19)20-8(14-4)7(17)15-13/h1-2H,13H2,(H,15,17).
What are the key properties of 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide?
7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide has a molecular weight of 306.23 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide is sourced from PubChem (CID 175982196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).