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

C21H18BrN3O3S — CID 135653135

IUPAC1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1c1ccc(Br)cc1
InChIInChI=1S/C21H18BrN3O3S/c1-27-17-8-3-12(9-18(17)28-2)15-11-29-21(24-15)19-16(26)10-25(20(19)23)14-6-4-13(22)5-7-14/h3-9,11,23,26H,10H2,1-2H3/b23-20-
InChIKeyWTOLGRXKKAXHAN-ATJXCDBQSA-N
MW472.36 g/mol
LogP5.36
Rot. Bonds5

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

1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135653135) has the molecular formula C21H18BrN3O3S and a molecular weight of 472.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
PubChem CID135653135
Molecular FormulaC21H18BrN3O3S
Molecular Weight472.36 g/mol
Exact Mass471.03
IUPAC Name1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1c1ccc(Br)cc1
InChIInChI=1S/C21H18BrN3O3S/c1-27-17-8-3-12(9-18(17)28-2)15-11-29-21(24-15)19-16(26)10-25(20(19)23)14-6-4-13(22)5-7-14/h3-9,11,23,26H,10H2,1-2H3/b23-20-
InChIKeyWTOLGRXKKAXHAN-ATJXCDBQSA-N
XLogP5.36
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653620
1-(3-chloro-4-fluorophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653217
1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725206
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135653696
1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725474
4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol
CID 135869050
1-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725536
1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868985
1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135859753
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 46339236
methyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136725266

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (CID 135653135) is 1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C(O)CN1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is WTOLGRXKKAXHAN-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H18BrN3O3S/c1-27-17-8-3-12(9-18(17)28-2)15-11-29-21(24-15)19-16(26)10-25(20(19)23)14-6-4-13(22)5-7-14/h3-9,11,23,26H,10H2,1-2H3/b23-20-.
What are the key properties of 1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 472.36 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135653135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).