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

C26H19ClF3N5O7S — CID 158311657

IUPACmethyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(Nc1nc3cc(OC(F)(F)F)ccc3s1)n2C
InChIInChI=1S/C18H13F3N4O3S.C8H6ClNO4/c1-25-13-5-3-9(15(26)27-2)7-11(13)22-16(25)24-17-23-12-8-10(28-18(19,20)21)4-6-14(12)29-17;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h3-8H,1-2H3,(H,22,23,24);2-4H,1H3
InChIKeyGNTCPMVPQQCZPQ-UHFFFAOYSA-N
MW637.98 g/mol
LogP6.65
Rot. Bonds6

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

methyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 158311657) has the molecular formula C26H19ClF3N5O7S and a molecular weight of 637.98 g/mol. Its IUPAC name is methyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID158311657
Molecular FormulaC26H19ClF3N5O7S
Molecular Weight637.98 g/mol
Exact Mass637.06
IUPAC Namemethyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(Nc1nc3cc(OC(F)(F)F)ccc3s1)n2C
InChIInChI=1S/C18H13F3N4O3S.C8H6ClNO4/c1-25-13-5-3-9(15(26)27-2)7-11(13)22-16(25)24-17-23-12-8-10(28-18(19,20)21)4-6-14(12)29-17;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h3-8H,1-2H3,(H,22,23,24);2-4H,1H3
InChIKeyGNTCPMVPQQCZPQ-UHFFFAOYSA-N
XLogP6.65
TPSA147.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.98
LogP ≤ 56.65
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-(5-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzimidazole-5-carboxylic acid methylamide
CID 58397508
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 58397510
1-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid
CID 58397517
4-Methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397537
1-Isopropyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 58397547
6-Fluoro-1-methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 58397640
1-Ethyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 58397645
6-Methoxy-1-methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 58397693
1-Methyl-2-(5-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 58397697
6-Methoxy-1-methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid
CID 58397721
1-[6-Methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397726
1-Isobutyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 58397806

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 158311657) is methyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(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(Nc1nc3cc(OC(F)(F)F)ccc3s1)n2C.
What is the InChIKey of methyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is GNTCPMVPQQCZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S.C8H6ClNO4/c1-25-13-5-3-9(15(26)27-2)7-11(13)22-16(25)24-17-23-12-8-10(28-18(19,20)21)4-6-14(12)29-17;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h3-8H,1-2H3,(H,22,23,24);2-4H,1H3.
What are the key properties of methyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
methyl 4-chloro-3-nitrobenzoate;methyl 1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 637.98 g/mol, XLogP of 6.65, 6 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-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 158311657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).