1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C29H24N2O4S — CID 6189588

IUPAC1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3ccc(C)cc3)sc2c1
InChIInChI=1S/C29H24N2O4S/c1-3-35-21-14-15-22-24(17-21)36-29(30-22)31-26(20-12-9-18(2)10-13-20)25(27(33)28(31)34)23(32)16-11-19-7-5-4-6-8-19/h4-17,26,33H,3H2,1-2H3/b16-11+
InChIKeyBSMDBZHREQMJPB-LFIBNONCSA-N
MW496.59 g/mol
LogP6.19
Rot. Bonds7

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189588) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID6189588
Molecular FormulaC29H24N2O4S
Molecular Weight496.59 g/mol
Exact Mass496.15
IUPAC Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3ccc(C)cc3)sc2c1
InChIInChI=1S/C29H24N2O4S/c1-3-35-21-14-15-22-24(17-21)36-29(30-22)31-26(20-12-9-18(2)10-13-20)25(27(33)28(31)34)23(32)16-11-19-7-5-4-6-8-19/h4-17,26,33H,3H2,1-2H3/b16-11+
InChIKeyBSMDBZHREQMJPB-LFIBNONCSA-N
XLogP6.19
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696856
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696894
4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 4696812
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697002
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-methyl-1,3-benzothiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189726
methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate
CID 6189719
4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696980
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of 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) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-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-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3ccc(C)cc3)sc2c1.
What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is BSMDBZHREQMJPB-LFIBNONCSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-3-35-21-14-15-22-24(17-21)36-29(30-22)31-26(20-12-9-18(2)10-13-20)25(27(33)28(31)34)23(32)16-11-19-7-5-4-6-8-19/h4-17,26,33H,3H2,1-2H3/b16-11+.
What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 496.59 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).