4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol

C19H21BrN4OS — CID 135888491

IUPAC4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Br)cc3)c(C)s2)=C(O)CN1N1CCCCC1
InChIInChI=1S/C19H21BrN4OS/c1-12-17(13-5-7-14(20)8-6-13)22-19(26-12)16-15(25)11-24(18(16)21)23-9-3-2-4-10-23/h5-8,21,25H,2-4,9-11H2,1H3/b21-18-
InChIKeyAHVLGWQGNDLDGU-UZYVYHOESA-N
MW433.38 g/mol
LogP4.84
Rot. Bonds3

About 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol

4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol (PubChem CID 135888491) has the molecular formula C19H21BrN4OS and a molecular weight of 433.38 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol
PubChem CID135888491
Molecular FormulaC19H21BrN4OS
Molecular Weight433.38 g/mol
Exact Mass432.06
IUPAC Name4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Br)cc3)c(C)s2)=C(O)CN1N1CCCCC1
InChIInChI=1S/C19H21BrN4OS/c1-12-17(13-5-7-14(20)8-6-13)22-19(26-12)16-15(25)11-24(18(16)21)23-9-3-2-4-10-23/h5-8,21,25H,2-4,9-11H2,1H3/b21-18-
InChIKeyAHVLGWQGNDLDGU-UZYVYHOESA-N
XLogP4.84
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
CID 135869128
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
5-imino-1-(4-methoxyphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725074
5-imino-1-(2-methoxy-5-methylphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725102
4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide
CID 136725084
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-(4-hydroxy-2-methylphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725940
5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135888463
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-(furan-2-ylmethyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725894

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol (CID 135888491) is 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Br)cc3)c(C)s2)=C(O)CN1N1CCCCC1.
What is the InChIKey of 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol?
The InChIKey is AHVLGWQGNDLDGU-UZYVYHOESA-N. The full InChI is InChI=1S/C19H21BrN4OS/c1-12-17(13-5-7-14(20)8-6-13)22-19(26-12)16-15(25)11-24(18(16)21)23-9-3-2-4-10-23/h5-8,21,25H,2-4,9-11H2,1H3/b21-18-.
What are the key properties of 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol?
4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol has a molecular weight of 433.38 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol is sourced from PubChem (CID 135888491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).