3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one

C26H20N2O6S — CID 3411969

IUPAC3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C26H20N2O6S/c1-3-12-33-16-8-6-15(7-9-16)22-21(23(29)19-5-4-13-34-19)24(30)25(31)28(22)26-27-18-11-10-17(32-2)14-20(18)35-26/h3-11,13-14,22,30H,1,12H2,2H3
InChIKeyPZKKDEOWMVSAJO-UHFFFAOYSA-N
MW488.52 g/mol
LogP5.25
Rot. Bonds8

About 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one

3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3411969) has the molecular formula C26H20N2O6S and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
PubChem CID3411969
Molecular FormulaC26H20N2O6S
Molecular Weight488.52 g/mol
Exact Mass488.10
IUPAC Name3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C26H20N2O6S/c1-3-12-33-16-8-6-15(7-9-16)22-21(23(29)19-5-4-13-34-19)24(30)25(31)28(22)26-27-18-11-10-17(32-2)14-20(18)35-26/h3-11,13-14,22,30H,1,12H2,2H3
InChIKeyPZKKDEOWMVSAJO-UHFFFAOYSA-N
XLogP5.25
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3152765
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 1081166
2-(3-chlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3803190
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 3385795
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3423069
2-(3,4-diethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3394443
2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3427279
(2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1288512
2-(4-butoxy-3-ethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3400528
1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108709265
3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3325391
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3751729

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 3411969) is 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is PZKKDEOWMVSAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6S/c1-3-12-33-16-8-6-15(7-9-16)22-21(23(29)19-5-4-13-34-19)24(30)25(31)28(22)26-27-18-11-10-17(32-2)14-20(18)35-26/h3-11,13-14,22,30H,1,12H2,2H3.
What are the key properties of 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 488.52 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3411969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).