5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H23N3O2S2 — CID 2894096

IUPAC5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C23H23N3O2S2/c1-17-7-9-18(10-8-17)15-20-22(28)26(23(29)30-20)16-21(27)25-13-11-24(12-14-25)19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3
InChIKeyOBOHXVMKMBNZPS-UHFFFAOYSA-N
MW437.59 g/mol
LogP3.55
Rot. Bonds4

About 5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2894096) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2894096
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC Name5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C23H23N3O2S2/c1-17-7-9-18(10-8-17)15-20-22(28)26(23(29)30-20)16-21(27)25-13-11-24(12-14-25)19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3
InChIKeyOBOHXVMKMBNZPS-UHFFFAOYSA-N
XLogP3.55
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.55
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

(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344084
(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-benzylidene-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755559
(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-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201159
5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 2930007
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015407
(2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 46372601
(5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419152
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 6201740
(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1312108

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2894096) is 5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C=C2SC(=S)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OBOHXVMKMBNZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-17-7-9-18(10-8-17)15-20-22(28)26(23(29)30-20)16-21(27)25-13-11-24(12-14-25)19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 437.59 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2894096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).