N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide

C15H8F3N3O3S — CID 16850466

IUPACN-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H8F3N3O3S/c16-15(17,18)9-3-1-2-8(6-9)13(22)20-14-19-11-7-10(21(23)24)4-5-12(11)25-14/h1-7H,(H,19,20,22)
InChIKeyBNCHARLRORLSDL-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.48
Rot. Bonds3

About N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide

N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 16850466) has the molecular formula C15H8F3N3O3S and a molecular weight of 367.31 g/mol. Its IUPAC name is N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID16850466
Molecular FormulaC15H8F3N3O3S
Molecular Weight367.31 g/mol
Exact Mass367.02
IUPAC NameN-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H8F3N3O3S/c16-15(17,18)9-3-1-2-8(6-9)13(22)20-14-19-11-7-10(21(23)24)4-5-12(11)25-14/h1-7H,(H,19,20,22)
InChIKeyBNCHARLRORLSDL-UHFFFAOYSA-N
XLogP4.48
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850549
2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127485
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850455
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 16850485
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16850445
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide
CID 152673627
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 3386091

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide (CID 16850466) is N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is BNCHARLRORLSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O3S/c16-15(17,18)9-3-1-2-8(6-9)13(22)20-14-19-11-7-10(21(23)24)4-5-12(11)25-14/h1-7H,(H,19,20,22).
What are the key properties of N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 367.31 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16850466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).