3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one

C20H21N3O3S — CID 23738121

IUPAC3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one
SMILESCCOc1cc(C2SCC(=O)N2Cc2nc3ccccc3[nH]2)ccc1OC
InChIInChI=1S/C20H21N3O3S/c1-3-26-17-10-13(8-9-16(17)25-2)20-23(19(24)12-27-20)11-18-21-14-6-4-5-7-15(14)22-18/h4-10,20H,3,11-12H2,1-2H3,(H,21,22)
InChIKeyDEVMCWXSMMIYSP-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.74
Rot. Bonds6

About 3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one

3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 23738121) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID23738121
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one
SMILESCCOc1cc(C2SCC(=O)N2Cc2nc3ccccc3[nH]2)ccc1OC
InChIInChI=1S/C20H21N3O3S/c1-3-26-17-10-13(8-9-16(17)25-2)20-23(19(24)12-27-20)11-18-21-14-6-4-5-7-15(14)22-18/h4-10,20H,3,11-12H2,1-2H3,(H,21,22)
InChIKeyDEVMCWXSMMIYSP-UHFFFAOYSA-N
XLogP3.74
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one (CID 23738121) is 3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one is CCOc1cc(C2SCC(=O)N2Cc2nc3ccccc3[nH]2)ccc1OC.
What is the InChIKey of 3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is DEVMCWXSMMIYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-26-17-10-13(8-9-16(17)25-2)20-23(19(24)12-27-20)11-18-21-14-6-4-5-7-15(14)22-18/h4-10,20H,3,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one?
3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 383.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylmethyl)-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 23738121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).