5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride

C20H20ClN3O4S — CID 118753253

IUPAC5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCOc1ccc2nc(COc3ccc(C[14CH]4SC(=O)NC4=O)cc3)n(C)c2c1.Cl
InChIInChI=1S/C20H19N3O4S.ClH/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17;/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25);1H/i17+2;
InChIKeyLKKAMJRUPIIUTC-KXJXWDRPSA-N
MW435.91 g/mol
LogP3.48
Rot. Bonds6

About 5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride

5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 118753253) has the molecular formula C20H20ClN3O4S and a molecular weight of 435.91 g/mol. Its IUPAC name is 5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID118753253
Molecular FormulaC20H20ClN3O4S
Molecular Weight435.91 g/mol
Exact Mass435.09
IUPAC Name5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCOc1ccc2nc(COc3ccc(C[14CH]4SC(=O)NC4=O)cc3)n(C)c2c1.Cl
InChIInChI=1S/C20H19N3O4S.ClH/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17;/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25);1H/i17+2;
InChIKeyLKKAMJRUPIIUTC-KXJXWDRPSA-N
XLogP3.48
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride (CID 118753253) is 5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride is COc1ccc2nc(COc3ccc(C[14CH]4SC(=O)NC4=O)cc3)n(C)c2c1.Cl.
What is the InChIKey of 5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is LKKAMJRUPIIUTC-KXJXWDRPSA-N. The full InChI is InChI=1S/C20H19N3O4S.ClH/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17;/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25);1H/i17+2;.
What are the key properties of 5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride?
5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 435.91 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 118753253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).