methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate

C13H11ClFNO5S — CID 67942820

IUPACmethyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate
SMILESCOC(=O)Cc1sc(F)c(N2C(=O)OC(=C(C)C)C2=O)c1Cl
InChIInChI=1S/C13H11ClFNO5S/c1-5(2)10-12(18)16(13(19)21-10)9-8(14)6(22-11(9)15)4-7(17)20-3/h4H2,1-3H3
InChIKeyRIEVWGUIXSAURI-UHFFFAOYSA-N
MW347.75 g/mol
LogP3.03
Rot. Bonds3

About methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate

methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate (PubChem CID 67942820) has the molecular formula C13H11ClFNO5S and a molecular weight of 347.75 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate
PubChem CID67942820
Molecular FormulaC13H11ClFNO5S
Molecular Weight347.75 g/mol
Exact Mass347.00
IUPAC Namemethyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate
SMILESCOC(=O)Cc1sc(F)c(N2C(=O)OC(=C(C)C)C2=O)c1Cl
InChIInChI=1S/C13H11ClFNO5S/c1-5(2)10-12(18)16(13(19)21-10)9-8(14)6(22-11(9)15)4-7(17)20-3/h4H2,1-3H3
InChIKeyRIEVWGUIXSAURI-UHFFFAOYSA-N
XLogP3.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.03
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 methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate (CID 67942820) is methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate is COC(=O)Cc1sc(F)c(N2C(=O)OC(=C(C)C)C2=O)c1Cl.
What is the InChIKey of methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate?
The InChIKey is RIEVWGUIXSAURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO5S/c1-5(2)10-12(18)16(13(19)21-10)9-8(14)6(22-11(9)15)4-7(17)20-3/h4H2,1-3H3.
What are the key properties of methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate?
methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate has a molecular weight of 347.75 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-(2,4-dioxo-5-propan-2-ylidene-1,3-oxazolidin-3-yl)-5-fluorothiophen-2-yl]acetate is sourced from PubChem (CID 67942820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).