3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C14H11FN2O5S2 — CID 86582598

IUPAC3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(C2(O)C(=O)Nc3ccc(F)cc32)SC1=S
InChIInChI=1S/C14H11FN2O5S2/c15-6-1-2-8-7(5-6)14(22,12(21)16-8)10-11(20)17(13(23)24-10)4-3-9(18)19/h1-2,5,10,22H,3-4H2,(H,16,21)(H,18,19)
InChIKeyPDHOKUWHRBBGFL-UHFFFAOYSA-N
MW370.38 g/mol
LogP0.67
Rot. Bonds4

About 3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 86582598) has the molecular formula C14H11FN2O5S2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID86582598
Molecular FormulaC14H11FN2O5S2
Molecular Weight370.38 g/mol
Exact Mass370.01
IUPAC Name3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(C2(O)C(=O)Nc3ccc(F)cc32)SC1=S
InChIInChI=1S/C14H11FN2O5S2/c15-6-1-2-8-7(5-6)14(22,12(21)16-8)10-11(20)17(13(23)24-10)4-3-9(18)19/h1-2,5,10,22H,3-4H2,(H,16,21)(H,18,19)
InChIKeyPDHOKUWHRBBGFL-UHFFFAOYSA-N
XLogP0.67
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 86582598) is 3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)C(C2(O)C(=O)Nc3ccc(F)cc32)SC1=S.
What is the InChIKey of 3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is PDHOKUWHRBBGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O5S2/c15-6-1-2-8-7(5-6)14(22,12(21)16-8)10-11(20)17(13(23)24-10)4-3-9(18)19/h1-2,5,10,22H,3-4H2,(H,16,21)(H,18,19).
What are the key properties of 3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 370.38 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 86582598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).