1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C34H26N2O5S — CID 4696856

IUPAC1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3cccc(Oc4ccccc4)c3)sc2c1
InChIInChI=1S/C34H26N2O5S/c1-2-40-25-17-18-27-29(21-25)42-34(35-27)36-31(23-12-9-15-26(20-23)41-24-13-7-4-8-14-24)30(32(38)33(36)39)28(37)19-16-22-10-5-3-6-11-22/h3-21,31,38H,2H2,1H3
InChIKeyWDFUVNMVCBNHTC-UHFFFAOYSA-N
MW574.66 g/mol
LogP7.67
Rot. Bonds9

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696856) has the molecular formula C34H26N2O5S and a molecular weight of 574.66 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4696856
Molecular FormulaC34H26N2O5S
Molecular Weight574.66 g/mol
Exact Mass574.16
IUPAC Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3cccc(Oc4ccccc4)c3)sc2c1
InChIInChI=1S/C34H26N2O5S/c1-2-40-25-17-18-27-29(21-25)42-34(35-27)36-31(23-12-9-15-26(20-23)41-24-13-7-4-8-14-24)30(32(38)33(36)39)28(37)19-16-22-10-5-3-6-11-22/h3-21,31,38H,2H2,1H3
InChIKeyWDFUVNMVCBNHTC-UHFFFAOYSA-N
XLogP7.67
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696852
2-(3,4-dichlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189593
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189588
4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189726
4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696980
4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189707
ethyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188894
4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 4696812
2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696838
2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696796
4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 6189554
4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 6188993

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696856) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3cccc(Oc4ccccc4)c3)sc2c1.
What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is WDFUVNMVCBNHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O5S/c1-2-40-25-17-18-27-29(21-25)42-34(35-27)36-31(23-12-9-15-26(20-23)41-24-13-7-4-8-14-24)30(32(38)33(36)39)28(37)19-16-22-10-5-3-6-11-22/h3-21,31,38H,2H2,1H3.
What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 574.66 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).