methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate

C29H25ClF3N5O7S — CID 161135586

IUPACmethyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CC(C)C
InChIInChI=1S/C21H19F3N4O3S.C8H6ClNO4/c1-11(2)10-28-16-7-4-12(18(29)30-3)8-15(16)25-19(28)27-20-26-14-6-5-13(9-17(14)32-20)31-21(22,23)24;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h4-9,11H,10H2,1-3H3,(H,25,26,27);2-4H,1H3
InChIKeyUMTDRIALYRUHAD-UHFFFAOYSA-N
MW680.06 g/mol
LogP7.77
Rot. Bonds8

About methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate

methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 161135586) has the molecular formula C29H25ClF3N5O7S and a molecular weight of 680.06 g/mol. Its IUPAC name is methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID161135586
Molecular FormulaC29H25ClF3N5O7S
Molecular Weight680.06 g/mol
Exact Mass679.11
IUPAC Namemethyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CC(C)C
InChIInChI=1S/C21H19F3N4O3S.C8H6ClNO4/c1-11(2)10-28-16-7-4-12(18(29)30-3)8-15(16)25-19(28)27-20-26-14-6-5-13(9-17(14)32-20)31-21(22,23)24;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h4-9,11H,10H2,1-3H3,(H,25,26,27);2-4H,1H3
InChIKeyUMTDRIALYRUHAD-UHFFFAOYSA-N
XLogP7.77
TPSA147.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.06
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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
N,N-bis(2-hydroxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 53356234
1-Isobutyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methylamide
CID 53356335
5-[4-[1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutoxy]pentan-2-one
CID 58397380
1-[1-Propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397382
4-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide
CID 58397385
4-Butoxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397391
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
1-[4-(Methoxymethyl)piperidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
CID 58397401
5-(Dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397404
tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate
CID 58397407

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 161135586) is methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CC(C)C.
What is the InChIKey of methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is UMTDRIALYRUHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S.C8H6ClNO4/c1-11(2)10-28-16-7-4-12(18(29)30-3)8-15(16)25-19(28)27-20-26-14-6-5-13(9-17(14)32-20)31-21(22,23)24;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h4-9,11H,10H2,1-3H3,(H,25,26,27);2-4H,1H3.
What are the key properties of methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 680.06 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-nitrobenzoate;methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 161135586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).