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

C15H12FNO5S2 — CID 45136493

IUPAC2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)/C(=C\c2ccccc2F)SC1=S
InChIInChI=1S/C15H12FNO5S2/c16-9-4-2-1-3-8(9)7-11-13(20)17(15(23)24-11)10(14(21)22)5-6-12(18)19/h1-4,7,10H,5-6H2,(H,18,19)(H,21,22)/b11-7+
InChIKeyBYCHYEZRYMYIHZ-YRNVUSSQSA-N
MW369.40 g/mol
LogP2.34
Rot. Bonds6

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

2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (PubChem CID 45136493) has the molecular formula C15H12FNO5S2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
PubChem CID45136493
Molecular FormulaC15H12FNO5S2
Molecular Weight369.40 g/mol
Exact Mass369.01
IUPAC Name2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)/C(=C\c2ccccc2F)SC1=S
InChIInChI=1S/C15H12FNO5S2/c16-9-4-2-1-3-8(9)7-11-13(20)17(15(23)24-11)10(14(21)22)5-6-12(18)19/h1-4,7,10H,5-6H2,(H,18,19)(H,21,22)/b11-7+
InChIKeyBYCHYEZRYMYIHZ-YRNVUSSQSA-N
XLogP2.34
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

(2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 7656773
2-[(5Z)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 43861356
(2S)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 7264994
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 6206410
(2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7656772
2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 3519102
2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 50739884
(2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 7656115
2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6531903
2-[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 43861360
11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The IUPAC name of 2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (CID 45136493) is 2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.
What is the SMILES notation for 2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The canonical SMILES for 2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is O=C(O)CCC(C(=O)O)N1C(=O)/C(=C\c2ccccc2F)SC1=S.
What is the InChIKey of 2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The InChIKey is BYCHYEZRYMYIHZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H12FNO5S2/c16-9-4-2-1-3-8(9)7-11-13(20)17(15(23)24-11)10(14(21)22)5-6-12(18)19/h1-4,7,10H,5-6H2,(H,18,19)(H,21,22)/b11-7+.
What are the key properties of 2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid has a molecular weight of 369.40 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is sourced from PubChem (CID 45136493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).