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

C23H21N3O3S — CID 136724927

IUPACethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-29-23(28)17-10-8-15(9-11-17)12-26-13-19(27)20(21(26)24)22-25-18(14-30-22)16-6-4-3-5-7-16/h3-11,14,24,27H,2,12-13H2,1H3/b24-21-
InChIKeyZNISCDXMVNABQO-FLFQWRMESA-N
MW419.51 g/mol
LogP4.75
Rot. Bonds6

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

ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate (PubChem CID 136724927) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
PubChem CID136724927
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Nameethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-29-23(28)17-10-8-15(9-11-17)12-26-13-19(27)20(21(26)24)22-25-18(14-30-22)16-6-4-3-5-7-16/h3-11,14,24,27H,2,12-13H2,1H3/b24-21-
InChIKeyZNISCDXMVNABQO-FLFQWRMESA-N
XLogP4.75
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724908
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
CID 136725898
1-benzyl-4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869074
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135652932
5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
CID 136652447
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-3-ol
CID 136725220
1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135872635
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653329
butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136725269
4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
CID 135888432
ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate
CID 135475005

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate (CID 136724927) is ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate is [H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1Cc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate?
The InChIKey is ZNISCDXMVNABQO-FLFQWRMESA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-2-29-23(28)17-10-8-15(9-11-17)12-26-13-19(27)20(21(26)24)22-25-18(14-30-22)16-6-4-3-5-7-16/h3-11,14,24,27H,2,12-13H2,1H3/b24-21-.
What are the key properties of ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate?
ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate has a molecular weight of 419.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate is sourced from PubChem (CID 136724927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).