3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile

C25H17F3N8O3S — CID 159929433

IUPAC3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile
SMILESCNc1cc(C#N)ccc1[N+](=O)[O-].Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2ccc(C#N)cc21
InChIInChI=1S/C17H10F3N5OS.C8H7N3O2/c1-25-13-6-9(8-21)2-4-11(13)22-15(25)24-16-23-12-5-3-10(7-14(12)27-16)26-17(18,19)20;1-10-7-4-6(5-9)2-3-8(7)11(12)13/h2-7H,1H3,(H,22,23,24);2-4,10H,1H3
InChIKeyNZLHIMYPFZNRDE-UHFFFAOYSA-N
MW566.53 g/mol
LogP6.21
Rot. Bonds5

About 3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile

3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile (PubChem CID 159929433) has the molecular formula C25H17F3N8O3S and a molecular weight of 566.53 g/mol. Its IUPAC name is 3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile
PubChem CID159929433
Molecular FormulaC25H17F3N8O3S
Molecular Weight566.53 g/mol
Exact Mass566.11
IUPAC Name3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile
SMILESCNc1cc(C#N)ccc1[N+](=O)[O-].Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2ccc(C#N)cc21
InChIInChI=1S/C17H10F3N5OS.C8H7N3O2/c1-25-13-6-9(8-21)2-4-11(13)22-15(25)24-16-23-12-5-3-10(7-14(12)27-16)26-17(18,19)20;1-10-7-4-6(5-9)2-3-8(7)11(12)13/h2-7H,1H3,(H,22,23,24);2-4,10H,1H3
InChIKeyNZLHIMYPFZNRDE-UHFFFAOYSA-N
XLogP6.21
TPSA154.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

methyl 2-(diethylamino)-4-(methylamino)-5-nitrobenzoate;methyl 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 158559557
N-(6-fluoro-1-methylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 141303041
1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397695
methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methylmethanamine
CID 160727673
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
N-(1-methylbenzimidazol-2-yl)-5-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 130297051
methyl 4-chloro-3-nitrobenzoate;methyl 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 161412844
1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397807
1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 77106446
2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 118913893
N-(2-methoxy-2-methylpropyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656763

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile?
The IUPAC name of 3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile (CID 159929433) is 3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile is CNc1cc(C#N)ccc1[N+](=O)[O-].Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2ccc(C#N)cc21.
What is the InChIKey of 3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile?
The InChIKey is NZLHIMYPFZNRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5OS.C8H7N3O2/c1-25-13-6-9(8-21)2-4-11(13)22-15(25)24-16-23-12-5-3-10(7-14(12)27-16)26-17(18,19)20;1-10-7-4-6(5-9)2-3-8(7)11(12)13/h2-7H,1H3,(H,22,23,24);2-4,10H,1H3.
What are the key properties of 3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile?
3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile has a molecular weight of 566.53 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-nitrobenzonitrile;3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile is sourced from PubChem (CID 159929433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).