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

C23H29NO6S2 — CID 4044219

IUPAC2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESCCCCCCCCOc1ccc(C=C2SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)cc1
InChIInChI=1S/C23H29NO6S2/c1-2-3-4-5-6-7-14-30-17-10-8-16(9-11-17)15-19-21(27)24(23(31)32-19)18(22(28)29)12-13-20(25)26/h8-11,15,18H,2-7,12-14H2,1H3,(H,25,26)(H,28,29)
InChIKeyGEFOEWLASDVSFU-UHFFFAOYSA-N
MW479.62 g/mol
LogP4.95
Rot. Bonds14

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

2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (PubChem CID 4044219) has the molecular formula C23H29NO6S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
PubChem CID4044219
Molecular FormulaC23H29NO6S2
Molecular Weight479.62 g/mol
Exact Mass479.14
IUPAC Name2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESCCCCCCCCOc1ccc(C=C2SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)cc1
InChIInChI=1S/C23H29NO6S2/c1-2-3-4-5-6-7-14-30-17-10-8-16(9-11-17)15-19-21(27)24(23(31)32-19)18(22(28)29)12-13-20(25)26/h8-11,15,18H,2-7,12-14H2,1H3,(H,25,26)(H,28,29)
InChIKeyGEFOEWLASDVSFU-UHFFFAOYSA-N
XLogP4.95
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 98171536
(2R)-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 98171605
(2S)-2-[(5E)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 2044111
(2R,3R)-3-methyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 98160095
(2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7655575
2-[(5Z)-5-[(4-hexoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197711
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6206479
(2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9152935
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337660
2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 3519102
2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6528219

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The IUPAC name of 2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (CID 4044219) is 2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.
What is the SMILES notation for 2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The canonical SMILES for 2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is CCCCCCCCOc1ccc(C=C2SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The InChIKey is GEFOEWLASDVSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S2/c1-2-3-4-5-6-7-14-30-17-10-8-16(9-11-17)15-19-21(27)24(23(31)32-19)18(22(28)29)12-13-20(25)26/h8-11,15,18H,2-7,12-14H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid has a molecular weight of 479.62 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is sourced from PubChem (CID 4044219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).