ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate

C18H15FN2O4S — CID 25125464

IUPACethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C18H15FN2O4S/c1-2-25-16(22)13-4-3-5-15(10-13)21-17(23)20(18(24)26-21)11-12-6-8-14(19)9-7-12/h3-10H,2,11H2,1H3
InChIKeyIYSYUVXXWRACMW-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.42
Rot. Bonds5

About ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate

ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate (PubChem CID 25125464) has the molecular formula C18H15FN2O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate
PubChem CID25125464
Molecular FormulaC18H15FN2O4S
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Nameethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C18H15FN2O4S/c1-2-25-16(22)13-4-3-5-15(10-13)21-17(23)20(18(24)26-21)11-12-6-8-14(19)9-7-12/h3-10H,2,11H2,1H3
InChIKeyIYSYUVXXWRACMW-UHFFFAOYSA-N
XLogP2.42
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate?
The IUPAC name of ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate (CID 25125464) is ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate?
The canonical SMILES for ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate is CCOC(=O)c1cccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)c1.
What is the InChIKey of ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate?
The InChIKey is IYSYUVXXWRACMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4S/c1-2-25-16(22)13-4-3-5-15(10-13)21-17(23)20(18(24)26-21)11-12-6-8-14(19)9-7-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate?
ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate has a molecular weight of 374.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate is sourced from PubChem (CID 25125464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).