ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C14H12FNO3S2 — CID 1384013

IUPACethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=Cc2ccccc2F)SC1=S
InChIInChI=1S/C14H12FNO3S2/c1-2-19-12(17)8-16-13(18)11(21-14(16)20)7-9-5-3-4-6-10(9)15/h3-7H,2,8H2,1H3
InChIKeyJPKZPFYOGVUTJG-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.59
Rot. Bonds4

About ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 1384013) has the molecular formula C14H12FNO3S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID1384013
Molecular FormulaC14H12FNO3S2
Molecular Weight325.39 g/mol
Exact Mass325.02
IUPAC Nameethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=Cc2ccccc2F)SC1=S
InChIInChI=1S/C14H12FNO3S2/c1-2-19-12(17)8-16-13(18)11(21-14(16)20)7-9-5-3-4-6-10(9)15/h3-7H,2,8H2,1H3
InChIKeyJPKZPFYOGVUTJG-UHFFFAOYSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-oxo-3-(2-oxo-2-propoxyethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 3503255
2-[5-[[2-(4-ethoxy-4-oxobutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139695992
2-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]ethyl-dimethylazanium
CID 7658316
ethyl 2-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401626
2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16629473
ethyl 2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 1383933
ethyl 3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2852822
ethyl 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2250537
ethyl 2-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 58643228
2-methylpropyl 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182301
N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide
CID 4757354
propyl 2-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4227304

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 1384013) is ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)C(=Cc2ccccc2F)SC1=S.
What is the InChIKey of ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is JPKZPFYOGVUTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S2/c1-2-19-12(17)8-16-13(18)11(21-14(16)20)7-9-5-3-4-6-10(9)15/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 325.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1384013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).