4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid

C20H15FN2O5S2 — CID 4897031

IUPAC4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
SMILESCC(C(=O)Nc1ccc(C(=O)O)c(O)c1)N1C(=O)C(=Cc2ccc(F)cc2)SC1=S
InChIInChI=1S/C20H15FN2O5S2/c1-10(17(25)22-13-6-7-14(19(27)28)15(24)9-13)23-18(26)16(30-20(23)29)8-11-2-4-12(21)5-3-11/h2-10,24H,1H3,(H,22,25)(H,27,28)
InChIKeyYGKODFJTOCBOEB-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.46
Rot. Bonds5

About 4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid

4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid (PubChem CID 4897031) has the molecular formula C20H15FN2O5S2 and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
PubChem CID4897031
Molecular FormulaC20H15FN2O5S2
Molecular Weight446.48 g/mol
Exact Mass446.04
IUPAC Name4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
SMILESCC(C(=O)Nc1ccc(C(=O)O)c(O)c1)N1C(=O)C(=Cc2ccc(F)cc2)SC1=S
InChIInChI=1S/C20H15FN2O5S2/c1-10(17(25)22-13-6-7-14(19(27)28)15(24)9-13)23-18(26)16(30-20(23)29)8-11-2-4-12(21)5-3-11/h2-10,24H,1H3,(H,22,25)(H,27,28)
InChIKeyYGKODFJTOCBOEB-UHFFFAOYSA-N
XLogP3.46
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.46
H-Bond Donors ≤ 53
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 6533031
2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid
CID 92946355
2-hydroxy-5-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 6226179
2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 4896548
(2S)-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201034
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 16631352
3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16631731
N-(4-methoxyphenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631510
2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid
CID 4912656
5-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 6533011
4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 16631603
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)propanamide
CID 16631382

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid (CID 4897031) is 4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid is CC(C(=O)Nc1ccc(C(=O)O)c(O)c1)N1C(=O)C(=Cc2ccc(F)cc2)SC1=S.
What is the InChIKey of 4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid?
The InChIKey is YGKODFJTOCBOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5S2/c1-10(17(25)22-13-6-7-14(19(27)28)15(24)9-13)23-18(26)16(30-20(23)29)8-11-2-4-12(21)5-3-11/h2-10,24H,1H3,(H,22,25)(H,27,28).
What are the key properties of 4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid?
4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid has a molecular weight of 446.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 4897031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).