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

C22H20BrN3O2S — CID 135869128

IUPAC4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Br)cc3)c(C)s2)=C(O)CN1CCOc1ccccc1
InChIInChI=1S/C22H20BrN3O2S/c1-14-20(15-7-9-16(23)10-8-15)25-22(29-14)19-18(27)13-26(21(19)24)11-12-28-17-5-3-2-4-6-17/h2-10,24,27H,11-13H2,1H3/b24-21-
InChIKeyCRLYZUOLTBAIHV-FLFQWRMESA-N
MW470.39 g/mol
LogP5.52
Rot. Bonds6

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

4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol (PubChem CID 135869128) has the molecular formula C22H20BrN3O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
PubChem CID135869128
Molecular FormulaC22H20BrN3O2S
Molecular Weight470.39 g/mol
Exact Mass469.05
IUPAC Name4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Br)cc3)c(C)s2)=C(O)CN1CCOc1ccccc1
InChIInChI=1S/C22H20BrN3O2S/c1-14-20(15-7-9-16(23)10-8-15)25-22(29-14)19-18(27)13-26(21(19)24)11-12-28-17-5-3-2-4-6-17/h2-10,24,27H,11-13H2,1H3/b24-21-
InChIKeyCRLYZUOLTBAIHV-FLFQWRMESA-N
XLogP5.52
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.52
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

5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135888463
1-(furan-2-ylmethyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725894
5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(4-phenoxyphenyl)-2H-pyrrol-3-ol
CID 136725100
5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
CID 136652465
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-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725071
5-imino-1-(4-methoxyphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725074
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
ethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725930
2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725867
1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725047

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol (CID 135869128) is 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Br)cc3)c(C)s2)=C(O)CN1CCOc1ccccc1.
What is the InChIKey of 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol?
The InChIKey is CRLYZUOLTBAIHV-FLFQWRMESA-N. The full InChI is InChI=1S/C22H20BrN3O2S/c1-14-20(15-7-9-16(23)10-8-15)25-22(29-14)19-18(27)13-26(21(19)24)11-12-28-17-5-3-2-4-6-17/h2-10,24,27H,11-13H2,1H3/b24-21-.
What are the key properties of 4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol?
4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-(2-phenoxyethyl)-2H-pyrrol-3-ol has a molecular weight of 470.39 g/mol, XLogP of 5.52, 6 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-(2-phenoxyethyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135869128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).