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

C32H27N3O4S2 — CID 58156177

IUPAC[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)c(-c3nc4ccc(C(=O)Cc5ccc6sc(C)nc6c5)cc4[nH]3)c(C)c2)cc1
InChIInChI=1S/C32H27N3O4S2/c1-18-5-9-25(10-6-18)41(37,38)39-24-13-19(2)31(20(3)14-24)32-34-26-11-8-23(17-27(26)35-32)29(36)16-22-7-12-30-28(15-22)33-21(4)40-30/h5-15,17H,16H2,1-4H3,(H,34,35)
InChIKeyQVCDHEFKVATRNW-UHFFFAOYSA-N
MW581.72 g/mol
LogP7.27
Rot. Bonds7

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

[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 58156177) has the molecular formula C32H27N3O4S2 and a molecular weight of 581.72 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] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID58156177
Molecular FormulaC32H27N3O4S2
Molecular Weight581.72 g/mol
Exact Mass581.14
IUPAC Name[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)c(-c3nc4ccc(C(=O)Cc5ccc6sc(C)nc6c5)cc4[nH]3)c(C)c2)cc1
InChIInChI=1S/C32H27N3O4S2/c1-18-5-9-25(10-6-18)41(37,38)39-24-13-19(2)31(20(3)14-24)32-34-26-11-8-23(17-27(26)35-32)29(36)16-22-7-12-30-28(15-22)33-21(4)40-30/h5-15,17H,16H2,1-4H3,(H,34,35)
InChIKeyQVCDHEFKVATRNW-UHFFFAOYSA-N
XLogP7.27
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 57.27
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] 4-methylbenzenesulfonate?
The IUPAC name of [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] 4-methylbenzenesulfonate (CID 58156177) is [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] 4-methylbenzenesulfonate.
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] 4-methylbenzenesulfonate?
The canonical SMILES for [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C)c(-c3nc4ccc(C(=O)Cc5ccc6sc(C)nc6c5)cc4[nH]3)c(C)c2)cc1.
What is the InChIKey of [3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is QVCDHEFKVATRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O4S2/c1-18-5-9-25(10-6-18)41(37,38)39-24-13-19(2)31(20(3)14-24)32-34-26-11-8-23(17-27(26)35-32)29(36)16-22-7-12-30-28(15-22)33-21(4)40-30/h5-15,17H,16H2,1-4H3,(H,34,35).
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] 4-methylbenzenesulfonate?
[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 581.72 g/mol, XLogP of 7.27, 7 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 58156177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).