ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H26N2O7S — CID 3386383

IUPACethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1
InChIInChI=1S/C26H26N2O7S/c1-4-6-12-34-17-10-7-9-16(14-17)20-19(21(29)18-11-8-13-35-18)22(30)24(31)28(20)26-27-15(3)23(36-26)25(32)33-5-2/h7-11,13-14,20,30H,4-6,12H2,1-3H3
InChIKeyFVJMHDYUNGVFOF-UHFFFAOYSA-N
MW510.57 g/mol
LogP5.18
Rot. Bonds10

About ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3386383) has the molecular formula C26H26N2O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3386383
Molecular FormulaC26H26N2O7S
Molecular Weight510.57 g/mol
Exact Mass510.15
IUPAC Nameethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1
InChIInChI=1S/C26H26N2O7S/c1-4-6-12-34-17-10-7-9-16(14-17)20-19(21(29)18-11-8-13-35-18)22(30)24(31)28(20)26-27-15(3)23(36-26)25(32)33-5-2/h7-11,13-14,20,30H,4-6,12H2,1-3H3
InChIKeyFVJMHDYUNGVFOF-UHFFFAOYSA-N
XLogP5.18
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-(3-pentoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733557
methyl 2-[2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733471
3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 3385026
1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 3696732
ethyl 2-[(2R)-2-(3-chlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1323086
ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696169
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
CID 4733805
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 4733800
ethyl 2-[2-(3-butoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4633738
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3425189
ethyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733551
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3386383) is ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1.
What is the InChIKey of ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FVJMHDYUNGVFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7S/c1-4-6-12-34-17-10-7-9-16(14-17)20-19(21(29)18-11-8-13-35-18)22(30)24(31)28(20)26-27-15(3)23(36-26)25(32)33-5-2/h7-11,13-14,20,30H,4-6,12H2,1-3H3.
What are the key properties of ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 510.57 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3386383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).