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

C23H22ClN3OS2 — CID 6448371

IUPAC(5E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\C=C\c2ccccc2)SC(=S)N1CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H22ClN3OS2/c24-19-9-11-20(12-10-19)26-15-13-25(14-16-26)17-27-22(28)21(30-23(27)29)8-4-7-18-5-2-1-3-6-18/h1-12H,13-17H2/b7-4+,21-8+
InChIKeyJJDMACISXBGJJJ-WXEZRFCZSA-N
MW456.04 g/mol
LogP4.88
Rot. Bonds5

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

(5E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6448371) has the molecular formula C23H22ClN3OS2 and a molecular weight of 456.04 g/mol. Its IUPAC name is (5E)-3-[[4-(4-chlorophenyl)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-chlorophenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6448371
Molecular FormulaC23H22ClN3OS2
Molecular Weight456.04 g/mol
Exact Mass455.09
IUPAC Name(5E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\C=C\c2ccccc2)SC(=S)N1CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H22ClN3OS2/c24-19-9-11-20(12-10-19)26-15-13-25(14-16-26)17-27-22(28)21(30-23(27)29)8-4-7-18-5-2-1-3-6-18/h1-12H,13-17H2/b7-4+,21-8+
InChIKeyJJDMACISXBGJJJ-WXEZRFCZSA-N
XLogP4.88
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.04
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 1317938
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CID 155532735
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CID 1271776
CID 1271776
CID 1920745
CID 1920745
CID 6447912
CID 6447912
CID 6447913
CID 6447913
CID 6447914
CID 6447914
CID 6448362
CID 6448362
CID 6448369
CID 6448369
CID 6448370
CID 6448370

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[[4-(4-chlorophenyl)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-chlorophenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6448371) is (5E)-3-[[4-(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\C=C\c2ccccc2)SC(=S)N1CN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (5E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JJDMACISXBGJJJ-WXEZRFCZSA-N. The full InChI is InChI=1S/C23H22ClN3OS2/c24-19-9-11-20(12-10-19)26-15-13-25(14-16-26)17-27-22(28)21(30-23(27)29)8-4-7-18-5-2-1-3-6-18/h1-12H,13-17H2/b7-4+,21-8+.
What are the key properties of (5E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 456.04 g/mol, XLogP of 4.88, 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-chlorophenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6448371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).