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

C19H22N2O3S — CID 130377542

IUPAC(5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
SMILESCOC/C(C)=C1\SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O
InChIInChI=1S/C19H22N2O3S/c1-13(11-23-2)16-17(22)20-18(25-16)21-9-7-19(8-10-21)15-6-4-3-5-14(15)12-24-19/h3-6H,7-12H2,1-2H3/b16-13-
InChIKeyRZEYUUYQLROXHS-SSZFMOIBSA-N
MW358.46 g/mol
LogP3.06
Rot. Bonds2

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

(5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (PubChem CID 130377542) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
PubChem CID130377542
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
SMILESCOC/C(C)=C1\SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O
InChIInChI=1S/C19H22N2O3S/c1-13(11-23-2)16-17(22)20-18(25-16)21-9-7-19(8-10-21)15-6-4-3-5-14(15)12-24-19/h3-6H,7-12H2,1-2H3/b16-13-
InChIKeyRZEYUUYQLROXHS-SSZFMOIBSA-N
XLogP3.06
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.06
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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Related Compounds

(5Z)-5-[1-(1H-pyrrol-2-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377537
(5Z)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377561
(5E)-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 121335401
(5Z)-5-[1-(2-methyl-4-pyridinyl)ethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377551
(5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 121335329
(5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377549
1'-phenylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 86733482
1'-ethylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10036300
1'-[(5E)-5-[1-(6-chloro-3-pyridinyl)ethylidene]-4-oxo-1,3-thiazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 121335350
5-butyl-5-methyl-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-oxazol-4-one
CID 118325614
N-methyl-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)ethanamine
CID 18700233
(5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one
CID 137428853

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (CID 130377542) is (5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is COC/C(C)=C1\SC(N2CCC3(CC2)OCc2ccccc23)=NC1=O.
What is the InChIKey of (5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
The InChIKey is RZEYUUYQLROXHS-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13(11-23-2)16-17(22)20-18(25-16)21-9-7-19(8-10-21)15-6-4-3-5-14(15)12-24-19/h3-6H,7-12H2,1-2H3/b16-13-.
What are the key properties of (5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?
(5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one has a molecular weight of 358.46 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is sourced from PubChem (CID 130377542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).