3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C21H18N2O5S — CID 3139915

IUPAC3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H18N2O5S/c1-11(24)17-18(12-8-9-14(27-2)15(10-12)28-3)23(20(26)19(17)25)21-22-13-6-4-5-7-16(13)29-21/h4-10,18,25H,1-3H3
InChIKeyZYYJPURSCUYEKH-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.80
Rot. Bonds5

About 3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3139915) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID3139915
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H18N2O5S/c1-11(24)17-18(12-8-9-14(27-2)15(10-12)28-3)23(20(26)19(17)25)21-22-13-6-4-5-7-16(13)29-21/h4-10,18,25H,1-3H3
InChIKeyZYYJPURSCUYEKH-UHFFFAOYSA-N
XLogP3.80
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 3139915) is 3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC.
What is the InChIKey of 3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is ZYYJPURSCUYEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-11(24)17-18(12-8-9-14(27-2)15(10-12)28-3)23(20(26)19(17)25)21-22-13-6-4-5-7-16(13)29-21/h4-10,18,25H,1-3H3.
What are the key properties of 3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 410.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3139915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).