5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

C19H23N3OS — CID 135888463

IUPAC5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)c(C)s2)=C(O)CN1CCC(C)C
InChIInChI=1S/C19H23N3OS/c1-12(2)9-10-22-11-15(23)16(18(22)20)19-21-17(13(3)24-19)14-7-5-4-6-8-14/h4-8,12,20,23H,9-11H2,1-3H3/b20-18-
InChIKeyMJCKWXGYECMUJO-ZZEZOPTASA-N
MW341.48 g/mol
LogP4.73
Rot. Bonds5

About 5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135888463) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135888463
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)c(C)s2)=C(O)CN1CCC(C)C
InChIInChI=1S/C19H23N3OS/c1-12(2)9-10-22-11-15(23)16(18(22)20)19-21-17(13(3)24-19)14-7-5-4-6-8-14/h4-8,12,20,23H,9-11H2,1-3H3/b20-18-
InChIKeyMJCKWXGYECMUJO-ZZEZOPTASA-N
XLogP4.73
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725894
4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
CID 135869128
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-(4-hydroxy-2-methylphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725940
ethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725930
5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol
CID 136725881
1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725071
5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(4-phenoxyphenyl)-2H-pyrrol-3-ol
CID 136725100
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
4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol
CID 135653011

Frequently Asked Questions

What is the IUPAC name of 5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 135888463) is 5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccccc3)c(C)s2)=C(O)CN1CCC(C)C.
What is the InChIKey of 5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is MJCKWXGYECMUJO-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H23N3OS/c1-12(2)9-10-22-11-15(23)16(18(22)20)19-21-17(13(3)24-19)14-7-5-4-6-8-14/h4-8,12,20,23H,9-11H2,1-3H3/b20-18-.
What are the key properties of 5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 341.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135888463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).