(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole

C31H31N2O3S+ — CID 59962962

IUPAC(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole
SMILESCCN1/C(=C/C=C(/C=C/c2cc[n+](CC)c3ccccc23)c2ccco2)Oc2ccc(S(=O)CC)cc21
InChIInChI=1S/C31H31N2O3S/c1-4-32-20-19-23(26-10-7-8-11-27(26)32)13-14-24(29-12-9-21-35-29)15-18-31-33(5-2)28-22-25(37(34)6-3)16-17-30(28)36-31/h7-22H,4-6H2,1-3H3/q+1
InChIKeyHFTFGVXHOCBYMW-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.72
Rot. Bonds8

About (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole

(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole (PubChem CID 59962962) has the molecular formula C31H31N2O3S+ and a molecular weight of 511.67 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole
PubChem CID59962962
Molecular FormulaC31H31N2O3S+
Molecular Weight511.67 g/mol
Exact Mass511.20
IUPAC Name(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole
SMILESCCN1/C(=C/C=C(/C=C/c2cc[n+](CC)c3ccccc23)c2ccco2)Oc2ccc(S(=O)CC)cc21
InChIInChI=1S/C31H31N2O3S/c1-4-32-20-19-23(26-10-7-8-11-27(26)32)13-14-24(29-12-9-21-35-29)15-18-31-33(5-2)28-22-25(37(34)6-3)16-17-30(28)36-31/h7-22H,4-6H2,1-3H3/q+1
InChIKeyHFTFGVXHOCBYMW-UHFFFAOYSA-N
XLogP6.72
TPSA46.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole with MolForge

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Related Compounds

(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole
CID 59929357
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
CID 58276102
(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine
CID 59953995
(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide
CID 14618190
2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate
CID 59931783
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide
CID 6453313
3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
CID 73189044
(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453
2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
CID 72511073
1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole
CID 58697442
3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
CID 76835307

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole?
The IUPAC name of (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole (CID 59962962) is (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole?
The canonical SMILES for (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole is CCN1/C(=C/C=C(/C=C/c2cc[n+](CC)c3ccccc23)c2ccco2)Oc2ccc(S(=O)CC)cc21.
What is the InChIKey of (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole?
The InChIKey is HFTFGVXHOCBYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2O3S/c1-4-32-20-19-23(26-10-7-8-11-27(26)32)13-14-24(29-12-9-21-35-29)15-18-31-33(5-2)28-22-25(37(34)6-3)16-17-30(28)36-31/h7-22H,4-6H2,1-3H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole?
(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole has a molecular weight of 511.67 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole is sourced from PubChem (CID 59962962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).