ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate

C16H17F2NO3S — CID 3443354

IUPACethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1C1SCC(=O)N1Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H17F2NO3S/c1-2-22-16(21)11-6-10(11)15-19(14(20)8-23-15)7-9-3-4-12(17)13(18)5-9/h3-5,10-11,15H,2,6-8H2,1H3
InChIKeyMYNPOPSIQRTQLP-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.57
Rot. Bonds5

About ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate

ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate (PubChem CID 3443354) has the molecular formula C16H17F2NO3S and a molecular weight of 341.38 g/mol. Its IUPAC name is ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate
PubChem CID3443354
Molecular FormulaC16H17F2NO3S
Molecular Weight341.38 g/mol
Exact Mass341.09
IUPAC Nameethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1C1SCC(=O)N1Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H17F2NO3S/c1-2-22-16(21)11-6-10(11)15-19(14(20)8-23-15)7-9-3-4-12(17)13(18)5-9/h3-5,10-11,15H,2,6-8H2,1H3
InChIKeyMYNPOPSIQRTQLP-UHFFFAOYSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate (CID 3443354) is ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1C1SCC(=O)N1Cc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate?
The InChIKey is MYNPOPSIQRTQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO3S/c1-2-22-16(21)11-6-10(11)15-19(14(20)8-23-15)7-9-3-4-12(17)13(18)5-9/h3-5,10-11,15H,2,6-8H2,1H3.
What are the key properties of ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate?
ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate has a molecular weight of 341.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 3443354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).