5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C22H23N3O4S — CID 18521775

IUPAC5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1c(O)c(C)c2nc(C(C)Oc3ccc(CC4SC(=O)NC4=O)cc3)[nH]c2c1C
InChIInChI=1S/C22H23N3O4S/c1-10-11(2)19(26)12(3)18-17(10)23-20(24-18)13(4)29-15-7-5-14(6-8-15)9-16-21(27)25-22(28)30-16/h5-8,13,16,26H,9H2,1-4H3,(H,23,24)(H,25,27,28)
InChIKeyQPZSKTVLVJNVLT-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.23
Rot. Bonds5

About 5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18521775) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID18521775
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1c(O)c(C)c2nc(C(C)Oc3ccc(CC4SC(=O)NC4=O)cc3)[nH]c2c1C
InChIInChI=1S/C22H23N3O4S/c1-10-11(2)19(26)12(3)18-17(10)23-20(24-18)13(4)29-15-7-5-14(6-8-15)9-16-21(27)25-22(28)30-16/h5-8,13,16,26H,9H2,1-4H3,(H,23,24)(H,25,27,28)
InChIKeyQPZSKTVLVJNVLT-UHFFFAOYSA-N
XLogP4.23
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 18521775) is 5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1c(O)c(C)c2nc(C(C)Oc3ccc(CC4SC(=O)NC4=O)cc3)[nH]c2c1C.
What is the InChIKey of 5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QPZSKTVLVJNVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-10-11(2)19(26)12(3)18-17(10)23-20(24-18)13(4)29-15-7-5-14(6-8-15)9-16-21(27)25-22(28)30-16/h5-8,13,16,26H,9H2,1-4H3,(H,23,24)(H,25,27,28).
What are the key properties of 5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 425.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18521775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).