N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid

C26H22F3N7O6S — CID 160890568

IUPACN,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid
SMILESCNC(=O)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2c1.CNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14F3N5O2S.C8H8N2O4/c1-22-15(27)9-3-5-11-13(7-9)26(2)16(23-11)25-17-24-12-6-4-10(8-14(12)29-17)28-18(19,20)21;1-9-6-4-5(8(11)12)2-3-7(6)10(13)14/h3-8H,1-2H3,(H,22,27)(H,23,24,25);2-4,9H,1H3,(H,11,12)
InChIKeySOFGVUIKKUHMQG-UHFFFAOYSA-N
MW617.57 g/mol
LogP5.52
Rot. Bonds7

About N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid

N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid (PubChem CID 160890568) has the molecular formula C26H22F3N7O6S and a molecular weight of 617.57 g/mol. Its IUPAC name is N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid.

Molecular Properties

Compound NameN,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid
PubChem CID160890568
Molecular FormulaC26H22F3N7O6S
Molecular Weight617.57 g/mol
Exact Mass617.13
IUPAC NameN,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid
SMILESCNC(=O)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2c1.CNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14F3N5O2S.C8H8N2O4/c1-22-15(27)9-3-5-11-13(7-9)26(2)16(23-11)25-17-24-12-6-4-10(8-14(12)29-17)28-18(19,20)21;1-9-6-4-5(8(11)12)2-3-7(6)10(13)14/h3-8H,1-2H3,(H,22,27)(H,23,24,25);2-4,9H,1H3,(H,11,12)
InChIKeySOFGVUIKKUHMQG-UHFFFAOYSA-N
XLogP5.52
TPSA173.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 55.52
H-Bond Donors ≤ 54
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 N-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]carbamate
CID 44267450
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl amide
CID 77106020
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-hydroxy-ethoxy)-ethyl]-amide
CID 86656778
US20240051952, Example 2e
CID 155083569
US20240051952, Example 3e
CID 155083700
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-((S)-3-dimethylamino-pyrrolidin-1-yl)-2-oxo-ethyl]amide
CID 53343083
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(2-dimethylamino-acetylamino)-ethyl]-amide
CID 53356229
N,N-bis(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356234
N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356332
1-(2-Methoxy-ethyl)-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid dimethylcarbamoylmethyl-amide
CID 53356333
1-(2-Methoxy-ethyl)-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]amide
CID 53356334
1-Isobutyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methylamide
CID 53356335

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid?
The IUPAC name of N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid (CID 160890568) is N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid.
What is the SMILES notation for N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid?
The canonical SMILES for N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid is CNC(=O)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2c1.CNc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid?
The InChIKey is SOFGVUIKKUHMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S.C8H8N2O4/c1-22-15(27)9-3-5-11-13(7-9)26(2)16(23-11)25-17-24-12-6-4-10(8-14(12)29-17)28-18(19,20)21;1-9-6-4-5(8(11)12)2-3-7(6)10(13)14/h3-8H,1-2H3,(H,22,27)(H,23,24,25);2-4,9H,1H3,(H,11,12).
What are the key properties of N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid?
N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid has a molecular weight of 617.57 g/mol, XLogP of 5.52, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;3-(methylamino)-4-nitrobenzoic acid is sourced from PubChem (CID 160890568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).