methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate

C22H29NO6S2 — CID 67271266

IUPACmethyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate
SMILESCCCCCC(=O)c1ccc(N2C(OCc3ccc(C(=O)OC)s3)CCS2(O)O)cc1
InChIInChI=1S/C22H29NO6S2/c1-3-4-5-6-19(24)16-7-9-17(10-8-16)23-21(13-14-31(23,26)27)29-15-18-11-12-20(30-18)22(25)28-2/h7-12,21,26-27H,3-6,13-15H2,1-2H3
InChIKeyHKNSGZHYGKKYMC-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.72
Rot. Bonds10

About methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate

methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate (PubChem CID 67271266) has the molecular formula C22H29NO6S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate
PubChem CID67271266
Molecular FormulaC22H29NO6S2
Molecular Weight467.61 g/mol
Exact Mass467.14
IUPAC Namemethyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate
SMILESCCCCCC(=O)c1ccc(N2C(OCc3ccc(C(=O)OC)s3)CCS2(O)O)cc1
InChIInChI=1S/C22H29NO6S2/c1-3-4-5-6-19(24)16-7-9-17(10-8-16)23-21(13-14-31(23,26)27)29-15-18-11-12-20(30-18)22(25)28-2/h7-12,21,26-27H,3-6,13-15H2,1-2H3
InChIKeyHKNSGZHYGKKYMC-UHFFFAOYSA-N
XLogP5.72
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.72
H-Bond Donors ≤ 52
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 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate (CID 67271266) is methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate is CCCCCC(=O)c1ccc(N2C(OCc3ccc(C(=O)OC)s3)CCS2(O)O)cc1.
What is the InChIKey of methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is HKNSGZHYGKKYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6S2/c1-3-4-5-6-19(24)16-7-9-17(10-8-16)23-21(13-14-31(23,26)27)29-15-18-11-12-20(30-18)22(25)28-2/h7-12,21,26-27H,3-6,13-15H2,1-2H3.
What are the key properties of methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate?
methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-hexanoylphenyl)-1,1-dihydroxy-1,2-thiazolidin-3-yl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 67271266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).