2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole

C23H19N3O2S2 — CID 86681131

IUPAC2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole
SMILESCS(=O)c1nc2ccc(Cn3cnc4cc(OCc5ccccc5)ccc43)cc2s1
InChIInChI=1S/C23H19N3O2S2/c1-30(27)23-25-19-9-7-17(11-22(19)29-23)13-26-15-24-20-12-18(8-10-21(20)26)28-14-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3
InChIKeyKWNGRTCYQIKJPT-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.01
Rot. Bonds6

About 2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole

2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole (PubChem CID 86681131) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole
PubChem CID86681131
Molecular FormulaC23H19N3O2S2
Molecular Weight433.56 g/mol
Exact Mass433.09
IUPAC Name2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole
SMILESCS(=O)c1nc2ccc(Cn3cnc4cc(OCc5ccccc5)ccc43)cc2s1
InChIInChI=1S/C23H19N3O2S2/c1-30(27)23-25-19-9-7-17(11-22(19)29-23)13-26-15-24-20-12-18(8-10-21(20)26)28-14-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3
InChIKeyKWNGRTCYQIKJPT-UHFFFAOYSA-N
XLogP5.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole (CID 86681131) is 2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole is CS(=O)c1nc2ccc(Cn3cnc4cc(OCc5ccccc5)ccc43)cc2s1.
What is the InChIKey of 2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole?
The InChIKey is KWNGRTCYQIKJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S2/c1-30(27)23-25-19-9-7-17(11-22(19)29-23)13-26-15-24-20-12-18(8-10-21(20)26)28-14-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3.
What are the key properties of 2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole?
2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole has a molecular weight of 433.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-6-[(5-phenylmethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 86681131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).