2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole

C13H11ClN4OS — CID 43260467

IUPAC2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(Sc3ccc(Cl)nn3)[nH]c2c1
InChIInChI=1S/C13H11ClN4OS/c1-2-19-8-3-4-9-10(7-8)16-13(15-9)20-12-6-5-11(14)17-18-12/h3-7H,2H2,1H3,(H,15,16)
InChIKeyRMLNSJIDSCBIIY-UHFFFAOYSA-N
MW306.78 g/mol
LogP3.56
Rot. Bonds4

About 2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole

2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole (PubChem CID 43260467) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole
PubChem CID43260467
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(Sc3ccc(Cl)nn3)[nH]c2c1
InChIInChI=1S/C13H11ClN4OS/c1-2-19-8-3-4-9-10(7-8)16-13(15-9)20-12-6-5-11(14)17-18-12/h3-7H,2H2,1H3,(H,15,16)
InChIKeyRMLNSJIDSCBIIY-UHFFFAOYSA-N
XLogP3.56
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-5-methylpyridin-4-amine
CID 83267069
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6-ethoxy-1H-benzimidazole
CID 79080951
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]pyrazin-2-amine
CID 102988673
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 104514315
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 4666829
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
[3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]pyridazin-4-yl]methanamine
CID 80515683
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-6-methoxy-1H-benzimidazole
CID 62482154

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole?
The IUPAC name of 2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole (CID 43260467) is 2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole.
What is the SMILES notation for 2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole?
The canonical SMILES for 2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole is CCOc1ccc2nc(Sc3ccc(Cl)nn3)[nH]c2c1.
What is the InChIKey of 2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole?
The InChIKey is RMLNSJIDSCBIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c1-2-19-8-3-4-9-10(7-8)16-13(15-9)20-12-6-5-11(14)17-18-12/h3-7H,2H2,1H3,(H,15,16).
What are the key properties of 2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole?
2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole has a molecular weight of 306.78 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole is sourced from PubChem (CID 43260467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).