2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C20H16ClN3S2 — CID 139635710

IUPAC2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1c(Sc2ccc(Cl)cc2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C20H16ClN3S2/c1-13-18(12-25-20-23-16-4-2-3-5-17(16)24-20)22-11-10-19(13)26-15-8-6-14(21)7-9-15/h2-11H,12H2,1H3,(H,23,24)
InChIKeyNTAXVJSCAGWPCE-UHFFFAOYSA-N
MW397.96 g/mol
LogP6.36
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 139635710) has the molecular formula C20H16ClN3S2 and a molecular weight of 397.96 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID139635710
Molecular FormulaC20H16ClN3S2
Molecular Weight397.96 g/mol
Exact Mass397.05
IUPAC Name2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1c(Sc2ccc(Cl)cc2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C20H16ClN3S2/c1-13-18(12-25-20-23-16-4-2-3-5-17(16)24-20)22-11-10-19(13)26-15-8-6-14(21)7-9-15/h2-11H,12H2,1H3,(H,23,24)
InChIKeyNTAXVJSCAGWPCE-UHFFFAOYSA-N
XLogP6.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.96
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 19075199
2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol
CID 19963033
2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756430
2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 10733824
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872
2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride
CID 19963105
2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid
CID 19075184
2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
CID 70197194
2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 67699106
2-(1H-benzimidazol-2-ylsulfanylmethyl)pyridin-3-ol;dihydrochloride
CID 44662613

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 139635710) is 2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is Cc1c(Sc2ccc(Cl)cc2)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is NTAXVJSCAGWPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3S2/c1-13-18(12-25-20-23-16-4-2-3-5-17(16)24-20)22-11-10-19(13)26-15-8-6-14(21)7-9-15/h2-11H,12H2,1H3,(H,23,24).
What are the key properties of 2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 397.96 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 139635710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).