2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole

C22H17N3OS2 — CID 4234374

IUPAC2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCOc1ccc(-n2c(SCc3nc4ccccc4s3)nc3ccccc32)cc1
InChIInChI=1S/C22H17N3OS2/c1-26-16-12-10-15(11-13-16)25-19-8-4-2-6-17(19)24-22(25)27-14-21-23-18-7-3-5-9-20(18)28-21/h2-13H,14H2,1H3
InChIKeyPZBXMGUIHWOKIA-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.94
Rot. Bonds5

About 2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole

2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 4234374) has the molecular formula C22H17N3OS2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID4234374
Molecular FormulaC22H17N3OS2
Molecular Weight403.53 g/mol
Exact Mass403.08
IUPAC Name2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCOc1ccc(-n2c(SCc3nc4ccccc4s3)nc3ccccc32)cc1
InChIInChI=1S/C22H17N3OS2/c1-26-16-12-10-15(11-13-16)25-19-8-4-2-6-17(19)24-22(25)27-14-21-23-18-7-3-5-9-20(18)28-21/h2-13H,14H2,1H3
InChIKeyPZBXMGUIHWOKIA-UHFFFAOYSA-N
XLogP5.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole (CID 4234374) is 2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole is COc1ccc(-n2c(SCc3nc4ccccc4s3)nc3ccccc32)cc1.
What is the InChIKey of 2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is PZBXMGUIHWOKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS2/c1-26-16-12-10-15(11-13-16)25-19-8-4-2-6-17(19)24-22(25)27-14-21-23-18-7-3-5-9-20(18)28-21/h2-13H,14H2,1H3.
What are the key properties of 2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 403.53 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 4234374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).