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

C25H17FN2O5S — CID 3385795

IUPAC1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C25H17FN2O5S/c1-2-10-32-16-6-3-5-14(12-16)21-20(22(29)18-7-4-11-33-18)23(30)24(31)28(21)25-27-17-9-8-15(26)13-19(17)34-25/h2-9,11-13,21,30H,1,10H2
InChIKeyXFZKKXSZSVUTKE-UHFFFAOYSA-N
MW476.49 g/mol
LogP5.38
Rot. Bonds7

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

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3385795) has the molecular formula C25H17FN2O5S and a molecular weight of 476.49 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
PubChem CID3385795
Molecular FormulaC25H17FN2O5S
Molecular Weight476.49 g/mol
Exact Mass476.08
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C25H17FN2O5S/c1-2-10-32-16-6-3-5-14(12-16)21-20(22(29)18-7-4-11-33-18)23(30)24(31)28(21)25-27-17-9-8-15(26)13-19(17)34-25/h2-9,11-13,21,30H,1,10H2
InChIKeyXFZKKXSZSVUTKE-UHFFFAOYSA-N
XLogP5.38
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(3-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1193150
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
3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 3385026
1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 3696732
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 1081166
3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3152765
1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108714651
2-(3,4-diethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3394443
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 4734708
2-(3-chlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3803190
1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 3385074
1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108709265

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1.
What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is XFZKKXSZSVUTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O5S/c1-2-10-32-16-6-3-5-14(12-16)21-20(22(29)18-7-4-11-33-18)23(30)24(31)28(21)25-27-17-9-8-15(26)13-19(17)34-25/h2-9,11-13,21,30H,1,10H2.
What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 476.49 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3385795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).