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

C18H20ClN3O2S2 — CID 6381379

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)CC1
InChIInChI=1S/C18H20ClN3O2S2/c1-20-8-10-21(11-9-20)16(23)6-7-22-17(24)15(26-18(22)25)12-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3/b15-12+
InChIKeyQAZYEXLWIPDUQH-NTCAYCPXSA-N
MW409.96 g/mol
LogP2.71
Rot. Bonds4

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

(5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6381379) has the molecular formula C18H20ClN3O2S2 and a molecular weight of 409.96 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6381379
Molecular FormulaC18H20ClN3O2S2
Molecular Weight409.96 g/mol
Exact Mass409.07
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)CC1
InChIInChI=1S/C18H20ClN3O2S2/c1-20-8-10-21(11-9-20)16(23)6-7-22-17(24)15(26-18(22)25)12-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3/b15-12+
InChIKeyQAZYEXLWIPDUQH-NTCAYCPXSA-N
XLogP2.71
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 52.71
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)-5-[(4-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1712167
(5E)-5-(2,4-dichlorobenzylidene)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1850568
(5E)-5-[(2-fluorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202157
(5E)-5-[(4-fluorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1560286
Rhodanine, 5-(p-chlorobenzylidene)-3-ethyl-
CID 5749224
Rhodanine, 5-(p-chlorobenzylidene)-3-methyl-
CID 1712168
(5Z)-5-(2-chlorobenzylidene)-3-[3-(morpholin-4-yl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1346182
(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 1382685
(Z)-5-(4-methylbenzylidene)-3-(3-oxo-3-(piperidin-1-yl)propyl)-2-thioxothiazolidin-4-one
CID 1419152
5-(4-Chlorobenzylidene)-3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 1554520
5-[(4-Methylphenyl)methylene]-3-[3-(4-methylpiperazinyl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1951245
(5Z)-5-[(2-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1973748

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6381379) is (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)CC1.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QAZYEXLWIPDUQH-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H20ClN3O2S2/c1-20-8-10-21(11-9-20)16(23)6-7-22-17(24)15(26-18(22)25)12-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3/b15-12+.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 409.96 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6381379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).