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

C22H21N3O4S — CID 135653696

IUPAC1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1\C(c2nc(-c3ccc(OC)cc3)cs2)=C(O)CN1c1cc(OC)ccc1OC
InChIInChI=1S/C22H21N3O4S/c1-27-14-6-4-13(5-7-14)16-12-30-22(24-16)20-18(26)11-25(21(20)23)17-10-15(28-2)8-9-19(17)29-3/h4-10,12,23,26H,11H2,1-3H3/b23-21+
InChIKeyTVXWQRSYFQNHBH-XTQSDGFTSA-N
MW423.49 g/mol
LogP4.60
Rot. Bonds6

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

1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (PubChem CID 135653696) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
PubChem CID135653696
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1\C(c2nc(-c3ccc(OC)cc3)cs2)=C(O)CN1c1cc(OC)ccc1OC
InChIInChI=1S/C22H21N3O4S/c1-27-14-6-4-13(5-7-14)16-12-30-22(24-16)20-18(26)11-25(21(20)23)17-10-15(28-2)8-9-19(17)29-3/h4-10,12,23,26H,11H2,1-3H3/b23-21+
InChIKeyTVXWQRSYFQNHBH-XTQSDGFTSA-N
XLogP4.60
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725536
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone
CID 135637110
1-(2,5-dimethoxyphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725947
1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868985
1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653135
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725509
1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653620
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-2H-pyrrol-3-ol
CID 136746296
1-(3-chloro-4-fluorophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653217
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(4-hydroxy-2-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725508
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (CID 135653696) is 1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is [H]/N=C1\C(c2nc(-c3ccc(OC)cc3)cs2)=C(O)CN1c1cc(OC)ccc1OC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The InChIKey is TVXWQRSYFQNHBH-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-27-14-6-4-13(5-7-14)16-12-30-22(24-16)20-18(26)11-25(21(20)23)17-10-15(28-2)8-9-19(17)29-3/h4-10,12,23,26H,11H2,1-3H3/b23-21+.
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol has a molecular weight of 423.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135653696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).