(5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H22N2O3S2 — CID 1231390

IUPAC(5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)c1
InChIInChI=1S/C19H22N2O3S2/c1-24-15-7-5-6-14(12-15)13-16-18(23)21(19(25)26-16)11-8-17(22)20-9-3-2-4-10-20/h5-7,12-13H,2-4,8-11H2,1H3/b16-13-
InChIKeyAHRUNZBAVFBQLG-SSZFMOIBSA-N
MW390.53 g/mol
LogP3.30
Rot. Bonds5

About (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1231390) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1231390
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name(5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)c1
InChIInChI=1S/C19H22N2O3S2/c1-24-15-7-5-6-14(12-15)13-16-18(23)21(19(25)26-16)11-8-17(22)20-9-3-2-4-10-20/h5-7,12-13H,2-4,8-11H2,1H3/b16-13-
InChIKeyAHRUNZBAVFBQLG-SSZFMOIBSA-N
XLogP3.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
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

1-(m-Methoxycinnamoyl)pyrrolidine
CID 5373710
N-cyclopentyl-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1389597
(Z)-1-(3-(5-(3-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl)propanoyl)piperidine-4-carboxylic acid
CID 6222258
(5E)-5-[3-(benzyloxy)benzylidene]-3-methyl-2-thioxo-1,3-thiazolidin-4-one
CID 6039861
(Z)-5-(4-methoxybenzylidene)-3-(3-morpholino-3-oxopropyl)-2-thioxothiazolidin-4-one
CID 1416331
5-(4-Methoxy-benzylidene)-3-[3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-thiazolidine-2,4-dione
CID 1554514
5-(4-Methoxy-benzylidene)-3-[4-(4-methyl-piperazin-1-yl)-4-oxo-butyl]-2-thioxo-thiazolidin-4-one
CID 1560275
(5Z)-5-(4-methoxybenzylidene)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1585497
5-(2-Methoxy-benzylidene)-3-[3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-2-thioxo-thiazolidin-4-one
CID 1585513
Ethyl 4-{3-[5-(2-methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}-1-piperazinecarboxylate
CID 5733615
3-[3-(4-Methyl-piperazin-1-yl)-3-oxo-propyl]-2-thioxo-5-(3,4,5-trimethoxy-benzylidene)-thiazolidin-4-one
CID 5765654
(5Z)-5-(3-methoxybenzylidene)-3-(tetrahydrofuran-2-ylmethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 5905894

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1231390) is (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)c1.
What is the InChIKey of (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AHRUNZBAVFBQLG-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-24-15-7-5-6-14(12-15)13-16-18(23)21(19(25)26-16)11-8-17(22)20-9-3-2-4-10-20/h5-7,12-13H,2-4,8-11H2,1H3/b16-13-.
What are the key properties of (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 390.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1231390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).