5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole

C22H15Cl2N3O2S2 — CID 58156385

IUPAC5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(CS(=O)(=O)c3ccc4nc(-c5c(Cl)cccc5Cl)[nH]c4c3)ccc2s1
InChIInChI=1S/C22H15Cl2N3O2S2/c1-12-25-19-9-13(5-8-20(19)30-12)11-31(28,29)14-6-7-17-18(10-14)27-22(26-17)21-15(23)3-2-4-16(21)24/h2-10H,11H2,1H3,(H,26,27)
InChIKeyWCPVJACGFXTYGN-UHFFFAOYSA-N
MW488.42 g/mol
LogP6.43
Rot. Bonds4

About 5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole

5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole (PubChem CID 58156385) has the molecular formula C22H15Cl2N3O2S2 and a molecular weight of 488.42 g/mol. Its IUPAC name is 5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole
PubChem CID58156385
Molecular FormulaC22H15Cl2N3O2S2
Molecular Weight488.42 g/mol
Exact Mass487.00
IUPAC Name5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(CS(=O)(=O)c3ccc4nc(-c5c(Cl)cccc5Cl)[nH]c4c3)ccc2s1
InChIInChI=1S/C22H15Cl2N3O2S2/c1-12-25-19-9-13(5-8-20(19)30-12)11-31(28,29)14-6-7-17-18(10-14)27-22(26-17)21-15(23)3-2-4-16(21)24/h2-10H,11H2,1H3,(H,26,27)
InChIKeyWCPVJACGFXTYGN-UHFFFAOYSA-N
XLogP6.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole (CID 58156385) is 5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole is Cc1nc2cc(CS(=O)(=O)c3ccc4nc(-c5c(Cl)cccc5Cl)[nH]c4c3)ccc2s1.
What is the InChIKey of 5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole?
The InChIKey is WCPVJACGFXTYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S2/c1-12-25-19-9-13(5-8-20(19)30-12)11-31(28,29)14-6-7-17-18(10-14)27-22(26-17)21-15(23)3-2-4-16(21)24/h2-10H,11H2,1H3,(H,26,27).
What are the key properties of 5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole?
5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole has a molecular weight of 488.42 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]sulfonylmethyl]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 58156385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).