(5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C22H24N4O2S3 — CID 19119348

IUPAC(5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C22H24N4O2S3/c27-20(25-13-11-24(12-14-25)9-6-17-4-1-2-8-23-17)7-10-26-21(28)19(31-22(26)29)16-18-5-3-15-30-18/h1-5,8,15-16H,6-7,9-14H2/b19-16-
InChIKeyQZABIYUQBLMUBI-MNDPQUGUSA-N
MW472.66 g/mol
LogP3.12
Rot. Bonds7

About (5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 19119348) has the molecular formula C22H24N4O2S3 and a molecular weight of 472.66 g/mol. Its IUPAC name is (5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID19119348
Molecular FormulaC22H24N4O2S3
Molecular Weight472.66 g/mol
Exact Mass472.11
IUPAC Name(5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C22H24N4O2S3/c27-20(25-13-11-24(12-14-25)9-6-17-4-1-2-8-23-17)7-10-26-21(28)19(31-22(26)29)16-18-5-3-15-30-18/h1-5,8,15-16H,6-7,9-14H2/b19-16-
InChIKeyQZABIYUQBLMUBI-MNDPQUGUSA-N
XLogP3.12
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1370636
(5Z)-5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19119351
(5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6074043
(5E)-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 7344287
ethyl 4-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 6204121
(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
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
3-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 4969928
4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 1396325
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 2886502
5-[(2-chlorophenyl)methylidene]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344833
(5Z)-3-[3-oxo-3-[4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204608

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 19119348) is (5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCN(CCc2ccccn2)CC1.
What is the InChIKey of (5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is QZABIYUQBLMUBI-MNDPQUGUSA-N. The full InChI is InChI=1S/C22H24N4O2S3/c27-20(25-13-11-24(12-14-25)9-6-17-4-1-2-8-23-17)7-10-26-21(28)19(31-22(26)29)16-18-5-3-15-30-18/h1-5,8,15-16H,6-7,9-14H2/b19-16-.
What are the key properties of (5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 472.66 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 19119348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).