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

C19H25NO3S2 — CID 171478348

IUPAC7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid
SMILESCCc1ccc(/C=C2\SC(S)N(CCCCCCC(=O)O)C2=O)cc1
InChIInChI=1S/C19H25NO3S2/c1-2-14-8-10-15(11-9-14)13-16-18(23)20(19(24)25-16)12-6-4-3-5-7-17(21)22/h8-11,13,19,24H,2-7,12H2,1H3,(H,21,22)/b16-13-
InChIKeyRFGHJYGOVWJAGX-SSZFMOIBSA-N
MW379.55 g/mol
LogP4.41
Rot. Bonds9

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

7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid (PubChem CID 171478348) has the molecular formula C19H25NO3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid
PubChem CID171478348
Molecular FormulaC19H25NO3S2
Molecular Weight379.55 g/mol
Exact Mass379.13
IUPAC Name7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid
SMILESCCc1ccc(/C=C2\SC(S)N(CCCCCCC(=O)O)C2=O)cc1
InChIInChI=1S/C19H25NO3S2/c1-2-14-8-10-15(11-9-14)13-16-18(23)20(19(24)25-16)12-6-4-3-5-7-17(21)22/h8-11,13,19,24H,2-7,12H2,1H3,(H,21,22)/b16-13-
InChIKeyRFGHJYGOVWJAGX-SSZFMOIBSA-N
XLogP4.41
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.41
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-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid
CID 171478413
11-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]undecanoic acid
CID 143086757
2-[3-[(5E)-5-benzylidene-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 163672700
2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 163851368
(5Z)-5-[(4-ethylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 122417867
10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429246
6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195811
methyl 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2909781
N-cyclohexyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2894839
N-cyclohexyl-4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1335099
2-[4-[(Z)-[2-(4-ethylanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6166551
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996

Frequently Asked Questions

What is the IUPAC name of 7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid?
The IUPAC name of 7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid (CID 171478348) is 7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid.
What is the SMILES notation for 7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid?
The canonical SMILES for 7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid is CCc1ccc(/C=C2\SC(S)N(CCCCCCC(=O)O)C2=O)cc1.
What is the InChIKey of 7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid?
The InChIKey is RFGHJYGOVWJAGX-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H25NO3S2/c1-2-14-8-10-15(11-9-14)13-16-18(23)20(19(24)25-16)12-6-4-3-5-7-17(21)22/h8-11,13,19,24H,2-7,12H2,1H3,(H,21,22)/b16-13-.
What are the key properties of 7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid?
7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid has a molecular weight of 379.55 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl]heptanoic acid is sourced from PubChem (CID 171478348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).