2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole

C18H16N4O4S2 — CID 58433255

IUPAC2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole
SMILESCOc1ccc(S(=O)(=O)Cc2nnc(-c3ccc4nc[nH]c4c3)s2)cc1OC
InChIInChI=1S/C18H16N4O4S2/c1-25-15-6-4-12(8-16(15)26-2)28(23,24)9-17-21-22-18(27-17)11-3-5-13-14(7-11)20-10-19-13/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyGEDBSTPYAKXKIP-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.07
Rot. Bonds6

About 2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole

2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole (PubChem CID 58433255) has the molecular formula C18H16N4O4S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole
PubChem CID58433255
Molecular FormulaC18H16N4O4S2
Molecular Weight416.48 g/mol
Exact Mass416.06
IUPAC Name2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole
SMILESCOc1ccc(S(=O)(=O)Cc2nnc(-c3ccc4nc[nH]c4c3)s2)cc1OC
InChIInChI=1S/C18H16N4O4S2/c1-25-15-6-4-12(8-16(15)26-2)28(23,24)9-17-21-22-18(27-17)11-3-5-13-14(7-11)20-10-19-13/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyGEDBSTPYAKXKIP-UHFFFAOYSA-N
XLogP3.07
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole (CID 58433255) is 2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole is COc1ccc(S(=O)(=O)Cc2nnc(-c3ccc4nc[nH]c4c3)s2)cc1OC.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole?
The InChIKey is GEDBSTPYAKXKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S2/c1-25-15-6-4-12(8-16(15)26-2)28(23,24)9-17-21-22-18(27-17)11-3-5-13-14(7-11)20-10-19-13/h3-8,10H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole?
2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole has a molecular weight of 416.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 58433255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).