1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one

C25H20N2O7S — CID 3423069

IUPAC1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(O)c(OC)c3)sc2c1
InChIInChI=1S/C25H20N2O7S/c1-3-33-14-7-8-15-19(12-14)35-25(26-15)27-21(13-6-9-16(28)18(11-13)32-2)20(23(30)24(27)31)22(29)17-5-4-10-34-17/h4-12,21,28,30H,3H2,1-2H3
InChIKeyJOTVSMOWKLFHJY-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.79
Rot. Bonds7

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one

1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3423069) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID3423069
Molecular FormulaC25H20N2O7S
Molecular Weight492.51 g/mol
Exact Mass492.10
IUPAC Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(O)c(OC)c3)sc2c1
InChIInChI=1S/C25H20N2O7S/c1-3-33-14-7-8-15-19(12-14)35-25(26-15)27-21(13-6-9-16(28)18(11-13)32-2)20(23(30)24(27)31)22(29)17-5-4-10-34-17/h4-12,21,28,30H,3H2,1-2H3
InChIKeyJOTVSMOWKLFHJY-UHFFFAOYSA-N
XLogP4.79
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-(4-butoxy-3-ethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3400528
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
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3424049
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
2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864526
3-(1-benzofuran-2-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3328609
(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
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3751729
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3427719

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(O)c(OC)c3)sc2c1.
What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is JOTVSMOWKLFHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7S/c1-3-33-14-7-8-15-19(12-14)35-25(26-15)27-21(13-6-9-16(28)18(11-13)32-2)20(23(30)24(27)31)22(29)17-5-4-10-34-17/h4-12,21,28,30H,3H2,1-2H3.
What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 492.51 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3423069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).