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

C20H24N2O3S2 — CID 6201889

IUPAC(5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCCC3)C2=O)c1
InChIInChI=1S/C20H24N2O3S2/c1-25-16-8-5-7-15(13-16)14-17-19(24)22(20(26)27-17)12-6-9-18(23)21-10-3-2-4-11-21/h5,7-8,13-14H,2-4,6,9-12H2,1H3/b17-14-
InChIKeyVAWHKRZHLMSOPU-VKAVYKQESA-N
MW404.56 g/mol
LogP3.69
Rot. Bonds6

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

(5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6201889) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6201889
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name(5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCCC3)C2=O)c1
InChIInChI=1S/C20H24N2O3S2/c1-25-16-8-5-7-15(13-16)14-17-19(24)22(20(26)27-17)12-6-9-18(23)21-10-3-2-4-11-21/h5,7-8,13-14H,2-4,6,9-12H2,1H3/b17-14-
InChIKeyVAWHKRZHLMSOPU-VKAVYKQESA-N
XLogP3.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.69
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
5-(3-Methoxybenzylidene)-3-[3-oxo-3-(1-piperidinyl)propyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1231390
(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
6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 1646268
N-cyclopentyl-4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1329882
4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1416323
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6201889) is (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCCC3)C2=O)c1.
What is the InChIKey of (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VAWHKRZHLMSOPU-VKAVYKQESA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-25-16-8-5-7-15(13-16)14-17-19(24)22(20(26)27-17)12-6-9-18(23)21-10-3-2-4-11-21/h5,7-8,13-14H,2-4,6,9-12H2,1H3/b17-14-.
What are the key properties of (5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-methoxyphenyl)methylidene]-3-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 404.56 g/mol, XLogP of 3.69, 6 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-(4-oxo-4-piperidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6201889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).