2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

C14H12N2O5S2 — CID 3519102

IUPAC2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)C(=Cc2ccncc2)SC1=S
InChIInChI=1S/C14H12N2O5S2/c17-11(18)2-1-9(13(20)21)16-12(19)10(23-14(16)22)7-8-3-5-15-6-4-8/h3-7,9H,1-2H2,(H,17,18)(H,20,21)
InChIKeyBCBGDOXOICKMGD-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.60
Rot. Bonds6

About 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (PubChem CID 3519102) has the molecular formula C14H12N2O5S2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
PubChem CID3519102
Molecular FormulaC14H12N2O5S2
Molecular Weight352.39 g/mol
Exact Mass352.02
IUPAC Name2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)C(=Cc2ccncc2)SC1=S
InChIInChI=1S/C14H12N2O5S2/c17-11(18)2-1-9(13(20)21)16-12(19)10(23-14(16)22)7-8-3-5-15-6-4-8/h3-7,9H,1-2H2,(H,17,18)(H,20,21)
InChIKeyBCBGDOXOICKMGD-UHFFFAOYSA-N
XLogP1.60
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
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

2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 6206410
(2S)-2-[(5E)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 2044111
2-[5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 71833782
5-amino-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 18841601
2-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 43861365
(2R)-2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 34886500
2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 4044219
2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 45136493
2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 4762207
2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 50739884
2-[5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4763189
2-[(5Z)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 43861356

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The IUPAC name of 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (CID 3519102) is 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.
What is the SMILES notation for 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The canonical SMILES for 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is O=C(O)CCC(C(=O)O)N1C(=O)C(=Cc2ccncc2)SC1=S.
What is the InChIKey of 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The InChIKey is BCBGDOXOICKMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S2/c17-11(18)2-1-9(13(20)21)16-12(19)10(23-14(16)22)7-8-3-5-15-6-4-8/h3-7,9H,1-2H2,(H,17,18)(H,20,21).
What are the key properties of 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid has a molecular weight of 352.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is sourced from PubChem (CID 3519102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).