ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C19H17FN2O4S — CID 4578561

IUPACethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)SC(=Cc2cccn2-c2ccc(F)cc2)C1=O
InChIInChI=1S/C19H17FN2O4S/c1-3-26-18(24)12(2)22-17(23)16(27-19(22)25)11-15-5-4-10-21(15)14-8-6-13(20)7-9-14/h4-12H,3H2,1-2H3
InChIKeyNOCSUISKVJVXEC-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.60
Rot. Bonds5

About ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 4578561) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID4578561
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Nameethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)SC(=Cc2cccn2-c2ccc(F)cc2)C1=O
InChIInChI=1S/C19H17FN2O4S/c1-3-26-18(24)12(2)22-17(23)16(27-19(22)25)11-15-5-4-10-21(15)14-8-6-13(20)7-9-14/h4-12H,3H2,1-2H3
InChIKeyNOCSUISKVJVXEC-UHFFFAOYSA-N
XLogP3.60
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 4578561) is ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)C(C)N1C(=O)SC(=Cc2cccn2-c2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is NOCSUISKVJVXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-3-26-18(24)12(2)22-17(23)16(27-19(22)25)11-15-5-4-10-21(15)14-8-6-13(20)7-9-14/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 388.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 4578561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).