7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid

C18H23NO3S2 — CID 171478413

IUPAC7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid
SMILESCc1ccc(/C=C2\SC(S)N(CCCCCCC(=O)O)C2=O)cc1
InChIInChI=1S/C18H23NO3S2/c1-13-7-9-14(10-8-13)12-15-17(22)19(18(23)24-15)11-5-3-2-4-6-16(20)21/h7-10,12,18,23H,2-6,11H2,1H3,(H,20,21)/b15-12-
InChIKeyRIAQJRXSDHMDQY-QINSGFPZSA-N
MW365.52 g/mol
LogP4.16
Rot. Bonds8

About 7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid

7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid (PubChem CID 171478413) has the molecular formula C18H23NO3S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid
PubChem CID171478413
Molecular FormulaC18H23NO3S2
Molecular Weight365.52 g/mol
Exact Mass365.11
IUPAC Name7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid
SMILESCc1ccc(/C=C2\SC(S)N(CCCCCCC(=O)O)C2=O)cc1
InChIInChI=1S/C18H23NO3S2/c1-13-7-9-14(10-8-13)12-15-17(22)19(18(23)24-15)11-5-3-2-4-6-16(20)21/h7-10,12,18,23H,2-6,11H2,1H3,(H,20,21)/b15-12-
InChIKeyRIAQJRXSDHMDQY-QINSGFPZSA-N
XLogP4.16
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid
CID 171478348
11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid
CID 143086757
2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 163851368
2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 163672700
dodecanedioic acid;1,4-xylene
CID 66586315
11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid
CID 4763068
6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 4763067
(5Z)-3-ethyl-5-[[1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-sulfanyl-1,3-thiazolidin-4-one
CID 175582022
4-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
CID 6207466
N-cyclopentyl-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203390
6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 4758922
N-(4-methylphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203334

Frequently Asked Questions

What is the IUPAC name of 7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid?
The IUPAC name of 7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid (CID 171478413) is 7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid.
What is the SMILES notation for 7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid?
The canonical SMILES for 7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid is Cc1ccc(/C=C2\SC(S)N(CCCCCCC(=O)O)C2=O)cc1.
What is the InChIKey of 7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid?
The InChIKey is RIAQJRXSDHMDQY-QINSGFPZSA-N. The full InChI is InChI=1S/C18H23NO3S2/c1-13-7-9-14(10-8-13)12-15-17(22)19(18(23)24-15)11-5-3-2-4-6-16(20)21/h7-10,12,18,23H,2-6,11H2,1H3,(H,20,21)/b15-12-.
What are the key properties of 7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid?
7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid has a molecular weight of 365.52 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid is sourced from PubChem (CID 171478413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).