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

C25H18ClF3N6O6S — CID 162258362

IUPAC3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2c1.O=C(O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H14F3N5O2S.C7H4ClNO4/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;8-5-3-4(7(10)11)1-2-6(5)9(12)13/h3-8H,1-2H3,(H,22,27)(H,23,24,25);1-3H,(H,10,11)
InChIKeyZYXAWPYOWRDNSO-UHFFFAOYSA-N
MW622.97 g/mol
LogP6.13
Rot. Bonds6

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

3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 162258362) has the molecular formula C25H18ClF3N6O6S and a molecular weight of 622.97 g/mol. Its IUPAC name is 3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID162258362
Molecular FormulaC25H18ClF3N6O6S
Molecular Weight622.97 g/mol
Exact Mass622.06
IUPAC Name3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2c1.O=C(O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H14F3N5O2S.C7H4ClNO4/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;8-5-3-4(7(10)11)1-2-6(5)9(12)13/h3-8H,1-2H3,(H,22,27)(H,23,24,25);1-3H,(H,10,11)
InChIKeyZYXAWPYOWRDNSO-UHFFFAOYSA-N
XLogP6.13
TPSA161.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.97
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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-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-Isobutyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methylamide
CID 53356335
4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide
CID 58397385
4-(4-Hydroxycyclohexyl)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397392
1-Isopropyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimid azole-5-carboxylic acid
CID 58397397
4-Hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397399
4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide
CID 58397402
tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate
CID 58397407
6-Hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
CID 58397416

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of 3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 162258362) is 3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for 3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is CNC(=O)c1ccc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2c1.O=C(O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is ZYXAWPYOWRDNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S.C7H4ClNO4/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;8-5-3-4(7(10)11)1-2-6(5)9(12)13/h3-8H,1-2H3,(H,22,27)(H,23,24,25);1-3H,(H,10,11).
What are the key properties of 3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 622.97 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitrobenzoic acid;N,3-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 162258362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).