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

C19H22N2O2S2 — CID 1419152

IUPAC(5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)cc1
InChIInChI=1S/C19H22N2O2S2/c1-14-5-7-15(8-6-14)13-16-18(23)21(19(24)25-16)12-9-17(22)20-10-3-2-4-11-20/h5-8,13H,2-4,9-12H2,1H3/b16-13-
InChIKeyODBJDVXVRKXMKR-SSZFMOIBSA-N
MW374.53 g/mol
LogP3.60
Rot. Bonds4

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

(5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1419152) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is (5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1419152
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Name(5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)cc1
InChIInChI=1S/C19H22N2O2S2/c1-14-5-7-15(8-6-14)13-16-18(23)21(19(24)25-16)12-9-17(22)20-10-3-2-4-11-20/h5-8,13H,2-4,9-12H2,1H3/b16-13-
InChIKeyODBJDVXVRKXMKR-SSZFMOIBSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[4-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072651
3-[4-(azepan-1-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762435
5-[(4-methylphenyl)methylidene]-3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3718724
(5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1370636
5-[(3-bromophenyl)methylidene]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755781
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378565
methyl 4-[(Z)-[4-oxo-3-(6-oxo-6-pyrrolidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203890
5-benzylidene-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755559
1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
CID 6227250
5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2894096
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2275661
2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate
CID 7657503

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1419152) is (5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ODBJDVXVRKXMKR-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-14-5-7-15(8-6-14)13-16-18(23)21(19(24)25-16)12-9-17(22)20-10-3-2-4-11-20/h5-8,13H,2-4,9-12H2,1H3/b16-13-.
What are the key properties of (5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 374.53 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1419152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).