6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one

C24H19Cl3N4O8S — CID 139256054

IUPAC6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one
SMILESCC(C)=O.CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9Cl3N2OS.C7H4N2O6.C3H6O/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-3(2)4/h2-6H,1H3,(H,18,19);1-3H,(H,10,11);1-2H3
InChIKeyCYRKCWXXIMLWEA-UHFFFAOYSA-N
MW629.86 g/mol
LogP7.83
Rot. Bonds6

About 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one

6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one (PubChem CID 139256054) has the molecular formula C24H19Cl3N4O8S and a molecular weight of 629.86 g/mol. Its IUPAC name is 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one.

Molecular Properties

Compound Name6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one
PubChem CID139256054
Molecular FormulaC24H19Cl3N4O8S
Molecular Weight629.86 g/mol
Exact Mass628.00
IUPAC Name6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one
SMILESCC(C)=O.CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9Cl3N2OS.C7H4N2O6.C3H6O/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-3(2)4/h2-6H,1H3,(H,18,19);1-3H,(H,10,11);1-2H3
InChIKeyCYRKCWXXIMLWEA-UHFFFAOYSA-N
XLogP7.83
TPSA178.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.86
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one?
The IUPAC name of 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one (CID 139256054) is 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one.
What is the SMILES notation for 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one?
The canonical SMILES for 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one is CC(C)=O.CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one?
The InChIKey is CYRKCWXXIMLWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2OS.C7H4N2O6.C3H6O/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-3(2)4/h2-6H,1H3,(H,18,19);1-3H,(H,10,11);1-2H3.
What are the key properties of 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one?
6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one has a molecular weight of 629.86 g/mol, XLogP of 7.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole;3,5-dinitrobenzoic acid;propan-2-one is sourced from PubChem (CID 139256054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).