(5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H25N3OS2 — CID 6448370

IUPAC(5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2CCN(CN3C(=O)/C(=C\C=C\c4ccccc4)SC3=S)CC2)cc1
InChIInChI=1S/C24H25N3OS2/c1-19-10-12-21(13-11-19)26-16-14-25(15-17-26)18-27-23(28)22(30-24(27)29)9-5-8-20-6-3-2-4-7-20/h2-13H,14-18H2,1H3/b8-5+,22-9+
InChIKeyWOWYCCYHCFEKSE-RCSBLCLSSA-N
MW435.62 g/mol
LogP4.53
Rot. Bonds5

About (5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6448370) has the molecular formula C24H25N3OS2 and a molecular weight of 435.62 g/mol. Its IUPAC name is (5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6448370
Molecular FormulaC24H25N3OS2
Molecular Weight435.62 g/mol
Exact Mass435.14
IUPAC Name(5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2CCN(CN3C(=O)/C(=C\C=C\c4ccccc4)SC3=S)CC2)cc1
InChIInChI=1S/C24H25N3OS2/c1-19-10-12-21(13-11-19)26-16-14-25(15-17-26)18-27-23(28)22(30-24(27)29)9-5-8-20-6-3-2-4-7-20/h2-13H,14-18H2,1H3/b8-5+,22-9+
InChIKeyWOWYCCYHCFEKSE-RCSBLCLSSA-N
XLogP4.53
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6448370) is (5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2CCN(CN3C(=O)/C(=C\C=C\c4ccccc4)SC3=S)CC2)cc1.
What is the InChIKey of (5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WOWYCCYHCFEKSE-RCSBLCLSSA-N. The full InChI is InChI=1S/C24H25N3OS2/c1-19-10-12-21(13-11-19)26-16-14-25(15-17-26)18-27-23(28)22(30-24(27)29)9-5-8-20-6-3-2-4-7-20/h2-13H,14-18H2,1H3/b8-5+,22-9+.
What are the key properties of (5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 435.62 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6448370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).