5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

C22H24ClN3O4S — CID 86753979

IUPAC5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCc1c(O)c(C)c2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)n(C)c2c1C.Cl
InChIInChI=1S/C22H23N3O4S.ClH/c1-11-12(2)20(26)13(3)18-19(11)25(4)17(23-18)10-29-15-7-5-14(6-8-15)9-16-21(27)24-22(28)30-16;/h5-8,16,26H,9-10H2,1-4H3,(H,24,27,28);1H
InChIKeyKOQFXKOOKRITFW-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.10
Rot. Bonds5

About 5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 86753979) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID86753979
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCc1c(O)c(C)c2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)n(C)c2c1C.Cl
InChIInChI=1S/C22H23N3O4S.ClH/c1-11-12(2)20(26)13(3)18-19(11)25(4)17(23-18)10-29-15-7-5-14(6-8-15)9-16-21(27)24-22(28)30-16;/h5-8,16,26H,9-10H2,1-4H3,(H,24,27,28);1H
InChIKeyKOQFXKOOKRITFW-UHFFFAOYSA-N
XLogP4.10
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.10
H-Bond Donors ≤ 52
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-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 86753979) is 5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is Cc1c(O)c(C)c2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)n(C)c2c1C.Cl.
What is the InChIKey of 5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is KOQFXKOOKRITFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S.ClH/c1-11-12(2)20(26)13(3)18-19(11)25(4)17(23-18)10-29-15-7-5-14(6-8-15)9-16-21(27)24-22(28)30-16;/h5-8,16,26H,9-10H2,1-4H3,(H,24,27,28);1H.
What are the key properties of 5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 461.97 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(5-hydroxy-1,4,6,7-tetramethylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 86753979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).