(5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one

C21H20N2O3S — CID 121335387

IUPAC(5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
SMILESC/C(=C1/SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O)c1ccco1
InChIInChI=1S/C21H20N2O3S/c1-14(17-7-4-12-25-17)18-19(24)22-20(27-18)23-10-8-21(9-11-23)16-6-3-2-5-15(16)13-26-21/h2-7,12H,8-11,13H2,1H3/b18-14-
InChIKeyZMPMZFJNAZPEBF-JXAWBTAJSA-N
MW380.47 g/mol
LogP4.16
Rot. Bonds1

About (5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one

(5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (PubChem CID 121335387) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
PubChem CID121335387
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
SMILESC/C(=C1/SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O)c1ccco1
InChIInChI=1S/C21H20N2O3S/c1-14(17-7-4-12-25-17)18-19(24)22-20(27-18)23-10-8-21(9-11-23)16-6-3-2-5-15(16)13-26-21/h2-7,12H,8-11,13H2,1H3/b18-14-
InChIKeyZMPMZFJNAZPEBF-JXAWBTAJSA-N
XLogP4.16
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', '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-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (CID 121335387) is (5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is C/C(=C1/SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O)c1ccco1.
What is the InChIKey of (5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The InChIKey is ZMPMZFJNAZPEBF-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14(17-7-4-12-25-17)18-19(24)22-20(27-18)23-10-8-21(9-11-23)16-6-3-2-5-15(16)13-26-21/h2-7,12H,8-11,13H2,1H3/b18-14-.
What are the key properties of (5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
(5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one has a molecular weight of 380.47 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-(furan-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is sourced from PubChem (CID 121335387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).