methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate

C20H23NO6S — CID 141132473

IUPACmethyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccc(CC3SC(O)NC3O)cc2)cc1
InChIInChI=1S/C20H23NO6S/c1-25-19(23)14-4-8-16(9-5-14)27-11-10-26-15-6-2-13(3-7-15)12-17-18(22)21-20(24)28-17/h2-9,17-18,20-22,24H,10-12H2,1H3
InChIKeyKGIOREPNYMSXCU-UHFFFAOYSA-N
MW405.47 g/mol
LogP1.77
Rot. Bonds8

About methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate

methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate (PubChem CID 141132473) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate
PubChem CID141132473
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Namemethyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccc(CC3SC(O)NC3O)cc2)cc1
InChIInChI=1S/C20H23NO6S/c1-25-19(23)14-4-8-16(9-5-14)27-11-10-26-15-6-2-13(3-7-15)12-17-18(22)21-20(24)28-17/h2-9,17-18,20-22,24H,10-12H2,1H3
InChIKeyKGIOREPNYMSXCU-UHFFFAOYSA-N
XLogP1.77
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate (CID 141132473) is methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate is COC(=O)c1ccc(OCCOc2ccc(CC3SC(O)NC3O)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate?
The InChIKey is KGIOREPNYMSXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-25-19(23)14-4-8-16(9-5-14)27-11-10-26-15-6-2-13(3-7-15)12-17-18(22)21-20(24)28-17/h2-9,17-18,20-22,24H,10-12H2,1H3.
What are the key properties of methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate?
methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate has a molecular weight of 405.47 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate is sourced from PubChem (CID 141132473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).