(5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C24H27N3O2S3 — CID 6074043

IUPAC(5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O2S3/c28-22(26-15-13-25(14-16-26)19-8-3-1-4-9-19)11-5-2-6-12-27-23(29)21(32-24(27)30)18-20-10-7-17-31-20/h1,3-4,7-10,17-18H,2,5-6,11-16H2/b21-18+
InChIKeyASQHOBJCUQEJEU-DYTRJAOYSA-N
MW485.70 g/mol
LogP4.86
Rot. Bonds8

About (5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

(5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 6074043) has the molecular formula C24H27N3O2S3 and a molecular weight of 485.70 g/mol. Its IUPAC name is (5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID6074043
Molecular FormulaC24H27N3O2S3
Molecular Weight485.70 g/mol
Exact Mass485.13
IUPAC Name(5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O2S3/c28-22(26-15-13-25(14-16-26)19-8-3-1-4-9-19)11-5-2-6-12-27-23(29)21(32-24(27)30)18-20-10-7-17-31-20/h1,3-4,7-10,17-18H,2,5-6,11-16H2/b21-18+
InChIKeyASQHOBJCUQEJEU-DYTRJAOYSA-N
XLogP4.86
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.70
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
(5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1370636
5-[(2-chlorophenyl)methylidene]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344833
N-morpholin-4-yl-6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 6131526
5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759630
5-[(2-chlorophenyl)methylidene]-3-[4-[4-[4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3919348
(5E)-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 7344287
N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 5006718
(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
6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16629931
4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 1396325
5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2894096

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 6074043) is (5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is ASQHOBJCUQEJEU-DYTRJAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S3/c28-22(26-15-13-25(14-16-26)19-8-3-1-4-9-19)11-5-2-6-12-27-23(29)21(32-24(27)30)18-20-10-7-17-31-20/h1,3-4,7-10,17-18H,2,5-6,11-16H2/b21-18+.
What are the key properties of (5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 485.70 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6074043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).