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

C22H19N3O5S — CID 135653620

IUPAC1-(1,3-benzodioxol-5-yl)-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)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O5S/c1-27-16-5-3-12(7-18(16)28-2)14-10-31-22(24-14)20-15(26)9-25(21(20)23)13-4-6-17-19(8-13)30-11-29-17/h3-8,10,23,26H,9,11H2,1-2H3/b23-21-
InChIKeyKQVNAIMZBHQYLG-LNVKXUELSA-N
MW437.48 g/mol
LogP4.32
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135653620) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
PubChem CID135653620
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-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)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O5S/c1-27-16-5-3-12(7-18(16)28-2)14-10-31-22(24-14)20-15(26)9-25(21(20)23)13-4-6-17-19(8-13)30-11-29-17/h3-8,10,23,26H,9,11H2,1-2H3/b23-21-
InChIKeyKQVNAIMZBHQYLG-LNVKXUELSA-N
XLogP4.32
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653135
1-(3-chloro-4-fluorophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653217
1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135653696
1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868985
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
1-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725536
1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135859753
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-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725433
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725509
methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate
CID 136725371
1-(3-chlorophenyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725397

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (CID 135653620) is 1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-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)CN1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is KQVNAIMZBHQYLG-LNVKXUELSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-27-16-5-3-12(7-18(16)28-2)14-10-31-22(24-14)20-15(26)9-25(21(20)23)13-4-6-17-19(8-13)30-11-29-17/h3-8,10,23,26H,9,11H2,1-2H3/b23-21-.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 437.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135653620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).