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

C12H9FNO4S3- — CID 7172453

IUPAC2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
SMILESO=C1/C(=C/c2ccc(F)cc2)SC(=S)N1CCS(=O)(=O)[O-]
InChIInChI=1S/C12H10FNO4S3/c13-9-3-1-8(2-4-9)7-10-11(15)14(12(19)20-10)5-6-21(16,17)18/h1-4,7H,5-6H2,(H,16,17,18)/p-1/b10-7-
InChIKeySQDXDXYMKRCTCF-YFHOEESVSA-M
MW346.41 g/mol
LogP1.57
Rot. Bonds4

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

2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate (PubChem CID 7172453) has the molecular formula C12H9FNO4S3- and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
PubChem CID7172453
Molecular FormulaC12H9FNO4S3-
Molecular Weight346.41 g/mol
Exact Mass345.97
IUPAC Name2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
SMILESO=C1/C(=C/c2ccc(F)cc2)SC(=S)N1CCS(=O)(=O)[O-]
InChIInChI=1S/C12H10FNO4S3/c13-9-3-1-8(2-4-9)7-10-11(15)14(12(19)20-10)5-6-21(16,17)18/h1-4,7H,5-6H2,(H,16,17,18)/p-1/b10-7-
InChIKeySQDXDXYMKRCTCF-YFHOEESVSA-M
XLogP1.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 2131915
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112
2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7172452
(5Z)-3-butyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145508
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7729974
(5E)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2184369
2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7172417
(5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1302241
ethyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 25475249
2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 2188140
2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 75366357
(5E)-3-amino-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6478150

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
The IUPAC name of 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate (CID 7172453) is 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate.
What is the SMILES notation for 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
The canonical SMILES for 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate is O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1CCS(=O)(=O)[O-].
What is the InChIKey of 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
The InChIKey is SQDXDXYMKRCTCF-YFHOEESVSA-M. The full InChI is InChI=1S/C12H10FNO4S3/c13-9-3-1-8(2-4-9)7-10-11(15)14(12(19)20-10)5-6-21(16,17)18/h1-4,7H,5-6H2,(H,16,17,18)/p-1/b10-7-.
What are the key properties of 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate has a molecular weight of 346.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate is sourced from PubChem (CID 7172453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).