[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate

C26H23N3O4S2 — CID 58156134

IUPAC[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate
SMILESCc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OS(C)(=O)=O)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C26H23N3O4S2/c1-14-9-19(33-35(4,31)32)10-15(2)25(14)26-28-20-7-6-18(13-21(20)29-26)23(30)12-17-5-8-24-22(11-17)27-16(3)34-24/h5-11,13H,12H2,1-4H3,(H,28,29)
InChIKeySDKSPSKALXEXMH-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.53
Rot. Bonds6

About [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate

[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate (PubChem CID 58156134) has the molecular formula C26H23N3O4S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate
PubChem CID58156134
Molecular FormulaC26H23N3O4S2
Molecular Weight505.62 g/mol
Exact Mass505.11
IUPAC Name[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate
SMILESCc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OS(C)(=O)=O)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C26H23N3O4S2/c1-14-9-19(33-35(4,31)32)10-15(2)25(14)26-28-20-7-6-18(13-21(20)29-26)23(30)12-17-5-8-24-22(11-17)27-16(3)34-24/h5-11,13H,12H2,1-4H3,(H,28,29)
InChIKeySDKSPSKALXEXMH-UHFFFAOYSA-N
XLogP5.53
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate?
The IUPAC name of [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate (CID 58156134) is [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate.
What is the SMILES notation for [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate?
The canonical SMILES for [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate is Cc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OS(C)(=O)=O)cc5C)[nH]c4c3)ccc2s1.
What is the InChIKey of [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate?
The InChIKey is SDKSPSKALXEXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S2/c1-14-9-19(33-35(4,31)32)10-15(2)25(14)26-28-20-7-6-18(13-21(20)29-26)23(30)12-17-5-8-24-22(11-17)27-16(3)34-24/h5-11,13H,12H2,1-4H3,(H,28,29).
What are the key properties of [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate?
[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate has a molecular weight of 505.62 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] methanesulfonate is sourced from PubChem (CID 58156134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).