2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate

C21H24FNO5S — CID 9002138

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)C1(c2ccccc2F)CCCC1
InChIInChI=1S/C21H24FNO5S/c1-2-27-19(25)13-18-23(17(24)14-29-18)11-12-28-20(26)21(9-5-6-10-21)15-7-3-4-8-16(15)22/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3/b18-13-
InChIKeyCWDLTDCAJQWQCX-AQTBWJFISA-N
MW421.49 g/mol
LogP3.16
Rot. Bonds7

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 9002138) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID9002138
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)C1(c2ccccc2F)CCCC1
InChIInChI=1S/C21H24FNO5S/c1-2-27-19(25)13-18-23(17(24)14-29-18)11-12-28-20(26)21(9-5-6-10-21)15-7-3-4-8-16(15)22/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3/b18-13-
InChIKeyCWDLTDCAJQWQCX-AQTBWJFISA-N
XLogP3.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 9002138) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)C1(c2ccccc2F)CCCC1.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is CWDLTDCAJQWQCX-AQTBWJFISA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-2-27-19(25)13-18-23(17(24)14-29-18)11-12-28-20(26)21(9-5-6-10-21)15-7-3-4-8-16(15)22/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3/b18-13-.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 9002138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).