2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C24H21N3O5S — CID 4696756

IUPAC2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)ccc1O
InChIInChI=1S/C24H21N3O5S/c1-3-32-19-13-16(10-12-17(19)28)21-20(18(29)11-9-15-7-5-4-6-8-15)22(30)23(31)27(21)24-26-25-14(2)33-24/h4-13,21,28,30H,3H2,1-2H3
InChIKeyPKBSZKCZEPCCPP-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.13
Rot. Bonds7

About 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696756) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4696756
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)ccc1O
InChIInChI=1S/C24H21N3O5S/c1-3-32-19-13-16(10-12-17(19)28)21-20(18(29)11-9-15-7-5-4-6-8-15)22(30)23(31)27(21)24-26-25-14(2)33-24/h4-13,21,28,30H,3H2,1-2H3
InChIKeyPKBSZKCZEPCCPP-UHFFFAOYSA-N
XLogP4.13
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189501
2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696786
2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189533
4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 6189503
4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696770
4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189525
4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189524
4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696744
2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 6189022
methyl 2-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188846
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696381
1-[2-(dimethylamino)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697206

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696756) is 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)ccc1O.
What is the InChIKey of 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is PKBSZKCZEPCCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-3-32-19-13-16(10-12-17(19)28)21-20(18(29)11-9-15-7-5-4-6-8-15)22(30)23(31)27(21)24-26-25-14(2)33-24/h4-13,21,28,30H,3H2,1-2H3.
What are the key properties of 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 463.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).