(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one

C21H22ClN3O2S — CID 162663755

IUPAC(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one
SMILESCN1CCC(C/N=C2\NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)S2)CC1
InChIInChI=1S/C21H22ClN3O2S/c1-25-9-7-14(8-10-25)13-23-21-24-20(26)19(28-21)12-17-5-6-18(27-17)15-3-2-4-16(22)11-15/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,24,26)/b19-12-
InChIKeyOAQAGFQJSPZAKB-UNOMPAQXSA-N
MW415.95 g/mol
LogP4.50
Rot. Bonds4

About (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one

(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one (PubChem CID 162663755) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one
PubChem CID162663755
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one
SMILESCN1CCC(C/N=C2\NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)S2)CC1
InChIInChI=1S/C21H22ClN3O2S/c1-25-9-7-14(8-10-25)13-23-21-24-20(26)19(28-21)12-17-5-6-18(27-17)15-3-2-4-16(22)11-15/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,24,26)/b19-12-
InChIKeyOAQAGFQJSPZAKB-UNOMPAQXSA-N
XLogP4.50
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one (CID 162663755) is (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one is CN1CCC(C/N=C2\NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)S2)CC1.
What is the InChIKey of (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one?
The InChIKey is OAQAGFQJSPZAKB-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-25-9-7-14(8-10-25)13-23-21-24-20(26)19(28-21)12-17-5-6-18(27-17)15-3-2-4-16(22)11-15/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,24,26)/b19-12-.
What are the key properties of (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one has a molecular weight of 415.95 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[(1-methylpiperidin-4-yl)methylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 162663755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).