2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate

C25H25N3O4S — CID 136725867

IUPAC2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)c(C)s2)=C(O)CN1c1ccc(C(=O)OCCOCC)cc1
InChIInChI=1S/C25H25N3O4S/c1-3-31-13-14-32-25(30)18-9-11-19(12-10-18)28-15-20(29)21(23(28)26)24-27-22(16(2)33-24)17-7-5-4-6-8-17/h4-12,26,29H,3,13-15H2,1-2H3/b26-23-
InChIKeyKRLPRXABFDREAY-RWEWTDSWSA-N
MW463.56 g/mol
LogP5.08
Rot. Bonds8

About 2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate

2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate (PubChem CID 136725867) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
PubChem CID136725867
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)c(C)s2)=C(O)CN1c1ccc(C(=O)OCCOCC)cc1
InChIInChI=1S/C25H25N3O4S/c1-3-31-13-14-32-25(30)18-9-11-19(12-10-18)28-15-20(29)21(23(28)26)24-27-22(16(2)33-24)17-7-5-4-6-8-17/h4-12,26,29H,3,13-15H2,1-2H3/b26-23-
InChIKeyKRLPRXABFDREAY-RWEWTDSWSA-N
XLogP5.08
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate 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 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725930
butyl 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzoate
CID 136725059
5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(4-phenoxyphenyl)-2H-pyrrol-3-ol
CID 136725100
methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
CID 136725898
5-imino-1-(4-methoxyphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725074
4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide
CID 136725084
1-(4-hydroxy-2-methylphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725940
1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725071
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol
CID 135653617
1-(2,5-dimethoxyphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725947
1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725047
5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136725048

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate?
The IUPAC name of 2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate (CID 136725867) is 2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for 2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for 2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc(-c3ccccc3)c(C)s2)=C(O)CN1c1ccc(C(=O)OCCOCC)cc1.
What is the InChIKey of 2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate?
The InChIKey is KRLPRXABFDREAY-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-3-31-13-14-32-25(30)18-9-11-19(12-10-18)28-15-20(29)21(23(28)26)24-27-22(16(2)33-24)17-7-5-4-6-8-17/h4-12,26,29H,3,13-15H2,1-2H3/b26-23-.
What are the key properties of 2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate?
2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate has a molecular weight of 463.56 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 136725867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).