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

C23H21N3O3S — CID 136725898

IUPACmethyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)c(C)s2)=C(O)CN1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H21N3O3S/c1-14-20(16-6-4-3-5-7-16)25-22(30-14)19-18(27)13-26(21(19)24)12-15-8-10-17(11-9-15)23(28)29-2/h3-11,24,27H,12-13H2,1-2H3/b24-21-
InChIKeyURWCFVKWCXUCLI-FLFQWRMESA-N
MW419.51 g/mol
LogP4.67
Rot. Bonds5

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

methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate (PubChem CID 136725898) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
PubChem CID136725898
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Namemethyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)c(C)s2)=C(O)CN1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H21N3O3S/c1-14-20(16-6-4-3-5-7-16)25-22(30-14)19-18(27)13-26(21(19)24)12-15-8-10-17(11-9-15)23(28)29-2/h3-11,24,27H,12-13H2,1-2H3/b24-21-
InChIKeyURWCFVKWCXUCLI-FLFQWRMESA-N
XLogP4.67
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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
1-(furan-2-ylmethyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725894
ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
CID 136724927
5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135888463
2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725867
4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
CID 135869128
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135652932
butyl 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzoate
CID 136725059
1-(4-hydroxy-2-methylphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725940
1-(2,5-dimethoxyphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725947
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
4-(1,3-benzothiazol-2-yl)-1-[(4-chlorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
CID 135398796

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate (CID 136725898) is methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate is [H]/N=C1/C(c2nc(-c3ccccc3)c(C)s2)=C(O)CN1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate?
The InChIKey is URWCFVKWCXUCLI-FLFQWRMESA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14-20(16-6-4-3-5-7-16)25-22(30-14)19-18(27)13-26(21(19)24)12-15-8-10-17(11-9-15)23(28)29-2/h3-11,24,27H,12-13H2,1-2H3/b24-21-.
What are the key properties of methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate?
methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate has a molecular weight of 419.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate is sourced from PubChem (CID 136725898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).