5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H27N3O2S2 — CID 2894780

IUPAC5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(C=C2SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C21H27N3O2S2/c1-3-16-6-8-17(9-7-16)15-18-20(26)24(21(27)28-18)10-4-5-19(25)23-13-11-22(2)12-14-23/h6-9,15H,3-5,10-14H2,1-2H3
InChIKeyOHKYYKQWKUKHSP-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.00
Rot. Bonds6

About 5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2894780) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2894780
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC Name5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(C=C2SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C21H27N3O2S2/c1-3-16-6-8-17(9-7-16)15-18-20(26)24(21(27)28-18)10-4-5-19(25)23-13-11-22(2)12-14-23/h6-9,15H,3-5,10-14H2,1-2H3
InChIKeyOHKYYKQWKUKHSP-UHFFFAOYSA-N
XLogP3.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.00
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

methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2912133
5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759630
methyl 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2909781
3-[4-(azepan-1-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762435
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378565
(5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40852605
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996
(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
5-[(4-methylphenyl)methylidene]-3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3718724
N-cyclohexyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2894839
N-cyclohexyl-4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1335099
4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanal
CID 90793304

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2894780) is 5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(C=C2SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1.
What is the InChIKey of 5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OHKYYKQWKUKHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-3-16-6-8-17(9-7-16)15-18-20(26)24(21(27)28-18)10-4-5-19(25)23-13-11-22(2)12-14-23/h6-9,15H,3-5,10-14H2,1-2H3.
What are the key properties of 5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.60 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2894780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).