(2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one

C26H22N2O6S — CID 1288512

IUPAC(2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cc(OC)ccc3OC)sc2c1
InChIInChI=1S/C26H22N2O6S/c1-4-14-7-9-17-20(12-14)35-26(27-17)28-22(16-13-15(32-2)8-10-18(16)33-3)21(24(30)25(28)31)23(29)19-6-5-11-34-19/h5-13,22,30H,4H2,1-3H3/t22-/m0/s1
InChIKeyUWGDWUSPJZSZHY-QFIPXVFZSA-N
MW490.54 g/mol
LogP5.25
Rot. Bonds7

About (2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one

(2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 1288512) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID1288512
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name(2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cc(OC)ccc3OC)sc2c1
InChIInChI=1S/C26H22N2O6S/c1-4-14-7-9-17-20(12-14)35-26(27-17)28-22(16-13-15(32-2)8-10-18(16)33-3)21(24(30)25(28)31)23(29)19-6-5-11-34-19/h5-13,22,30H,4H2,1-3H3/t22-/m0/s1
InChIKeyUWGDWUSPJZSZHY-QFIPXVFZSA-N
XLogP5.25
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-(furan-2-carbonyl)pyrrolidine-2,3-dione
CID 44510876
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-(2,5-dimethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3254321
1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 3696732
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
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-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-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3831782
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-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 3385026

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (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) is (2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cc(OC)ccc3OC)sc2c1.
What is the InChIKey of (2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is UWGDWUSPJZSZHY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-4-14-7-9-17-20(12-14)35-26(27-17)28-22(16-13-15(32-2)8-10-18(16)33-3)21(24(30)25(28)31)23(29)19-6-5-11-34-19/h5-13,22,30H,4H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
(2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 490.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 1288512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).