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

C16H19N3OS2 — CID 664189

IUPAC(5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\N2CCN(c3ccccc3)CC2)SC1=S
InChIInChI=1S/C16H19N3OS2/c1-2-19-15(20)14(22-16(19)21)12-17-8-10-18(11-9-17)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3/b14-12+
InChIKeyCJPSKIOUQFGRPD-WYMLVPIESA-N
MW333.48 g/mol
LogP2.53
Rot. Bonds3

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

(5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 664189) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID664189
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name(5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\N2CCN(c3ccccc3)CC2)SC1=S
InChIInChI=1S/C16H19N3OS2/c1-2-19-15(20)14(22-16(19)21)12-17-8-10-18(11-9-17)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3/b14-12+
InChIKeyCJPSKIOUQFGRPD-WYMLVPIESA-N
XLogP2.53
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '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-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 664189) is (5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\N2CCN(c3ccccc3)CC2)SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CJPSKIOUQFGRPD-WYMLVPIESA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-2-19-15(20)14(22-16(19)21)12-17-8-10-18(11-9-17)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3/b14-12+.
What are the key properties of (5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 333.48 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 664189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).