7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide

C17H8F6N4O3S — CID 170783581

IUPAC7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NN=Cc1ccccc1C(F)(F)F)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIInChI=1S/C17H8F6N4O3S/c18-16(19,20)9-5-11-13(12(6-9)27(29)30)31-15(25-11)14(28)26-24-7-8-3-1-2-4-10(8)17(21,22)23/h1-7H,(H,26,28)
InChIKeyDCSYGKXIGJLGNN-UHFFFAOYSA-N
MW462.33 g/mol
LogP5.01
Rot. Bonds4

About 7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide

7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide (PubChem CID 170783581) has the molecular formula C17H8F6N4O3S and a molecular weight of 462.33 g/mol. Its IUPAC name is 7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide
PubChem CID170783581
Molecular FormulaC17H8F6N4O3S
Molecular Weight462.33 g/mol
Exact Mass462.02
IUPAC Name7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NN=Cc1ccccc1C(F)(F)F)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIInChI=1S/C17H8F6N4O3S/c18-16(19,20)9-5-11-13(12(6-9)27(29)30)31-15(25-11)14(28)26-24-7-8-3-1-2-4-10(8)17(21,22)23/h1-7H,(H,26,28)
InChIKeyDCSYGKXIGJLGNN-UHFFFAOYSA-N
XLogP5.01
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.33
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide
CID 175982196
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
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
5-methyl-2-phenyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-4-carboxamide
CID 110527251
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 67607039
3,4-dichloro-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4588973
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6886252
2-hydroxy-2,2-diphenyl-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 3297687
2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
CID 127052089
N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide
CID 170783587
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide
CID 6249380

Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide (CID 170783581) is 7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide is O=C(NN=Cc1ccccc1C(F)(F)F)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1.
What is the InChIKey of 7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide?
The InChIKey is DCSYGKXIGJLGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N4O3S/c18-16(19,20)9-5-11-13(12(6-9)27(29)30)31-15(25-11)14(28)26-24-7-8-3-1-2-4-10(8)17(21,22)23/h1-7H,(H,26,28).
What are the key properties of 7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide?
7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide has a molecular weight of 462.33 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 170783581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).