5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H26ClN3O2S2 — CID 4759630

IUPAC5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(C(=O)CCCCCN2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)CC1
InChIInChI=1S/C21H26ClN3O2S2/c1-23-11-13-24(14-12-23)19(26)5-3-2-4-10-25-20(27)18(29-21(25)28)15-16-6-8-17(22)9-7-16/h6-9,15H,2-5,10-14H2,1H3
InChIKeyVARGPQVQQMQRLF-UHFFFAOYSA-N
MW452.05 g/mol
LogP3.88
Rot. Bonds7

About 5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4759630) has the molecular formula C21H26ClN3O2S2 and a molecular weight of 452.05 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4759630
Molecular FormulaC21H26ClN3O2S2
Molecular Weight452.05 g/mol
Exact Mass451.12
IUPAC Name5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(C(=O)CCCCCN2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)CC1
InChIInChI=1S/C21H26ClN3O2S2/c1-23-11-13-24(14-12-23)19(26)5-3-2-4-10-25-20(27)18(29-21(25)28)15-16-6-8-17(22)9-7-16/h6-9,15H,2-5,10-14H2,1H3
InChIKeyVARGPQVQQMQRLF-UHFFFAOYSA-N
XLogP3.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.05
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[(4-ethylphenyl)methylidene]-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2894780
6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 2769863
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-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378565
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
(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
methyl 4-[(Z)-[4-oxo-3-(6-oxo-6-pyrrolidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203890
3-[4-(azepan-1-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762435
5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759689
ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate
CID 4759114
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6203694
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4759630) is 5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(C(=O)CCCCCN2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)CC1.
What is the InChIKey of 5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VARGPQVQQMQRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S2/c1-23-11-13-24(14-12-23)19(26)5-3-2-4-10-25-20(27)18(29-21(25)28)15-16-6-8-17(22)9-7-16/h6-9,15H,2-5,10-14H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 452.05 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4759630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).