6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide

C21H12F3N3O3S — CID 121283635

IUPAC6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccccc2C(F)(F)F)c1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C21H12F3N3O3S/c22-21(23,24)16-7-2-1-6-15(16)12-4-3-5-13(10-12)25-19(28)20-26-17-9-8-14(27(29)30)11-18(17)31-20/h1-11H,(H,25,28)
InChIKeyBIVLROZVNAAVRK-UHFFFAOYSA-N
MW443.41 g/mol
LogP6.14
Rot. Bonds4

About 6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide

6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 121283635) has the molecular formula C21H12F3N3O3S and a molecular weight of 443.41 g/mol. Its IUPAC name is 6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide
PubChem CID121283635
Molecular FormulaC21H12F3N3O3S
Molecular Weight443.41 g/mol
Exact Mass443.06
IUPAC Name6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccccc2C(F)(F)F)c1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C21H12F3N3O3S/c22-21(23,24)16-7-2-1-6-15(16)12-4-3-5-13(10-12)25-19(28)20-26-17-9-8-14(27(29)30)11-18(17)31-20/h1-11H,(H,25,28)
InChIKeyBIVLROZVNAAVRK-UHFFFAOYSA-N
XLogP6.14
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.41
LogP ≤ 56.14
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-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1121359
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
7-nitro-2-[2-(trifluoromethyl)phenyl]quinoline
CID 146306890
2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 976614
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 5193061
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
CID 6212738
1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 169099644
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 56556987

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide (CID 121283635) is 6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide is O=C(Nc1cccc(-c2ccccc2C(F)(F)F)c1)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is BIVLROZVNAAVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O3S/c22-21(23,24)16-7-2-1-6-15(16)12-4-3-5-13(10-12)25-19(28)20-26-17-9-8-14(27(29)30)11-18(17)31-20/h1-11H,(H,25,28).
What are the key properties of 6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide?
6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 443.41 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 121283635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).