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

C20H16ClN3O2S — CID 135510249

IUPAC4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(OC)cc1
InChIInChI=1S/C20H16ClN3O2S/c1-26-15-8-6-14(7-9-15)24-10-17(25)18(19(24)22)20-23-16(11-27-20)12-2-4-13(21)5-3-12/h2-9,11,22,25H,10H2,1H3/b22-19-
InChIKeyPTRHJTAEACURQR-QOCHGBHMSA-N
MW397.89 g/mol
LogP5.24
Rot. Bonds4

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

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol (PubChem CID 135510249) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
PubChem CID135510249
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(OC)cc1
InChIInChI=1S/C20H16ClN3O2S/c1-26-15-8-6-14(7-9-15)24-10-17(25)18(19(24)22)20-23-16(11-27-20)12-2-4-13(21)5-3-12/h2-9,11,22,25H,10H2,1H3/b22-19-
InChIKeyPTRHJTAEACURQR-QOCHGBHMSA-N
XLogP5.24
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.24
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

methyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136725266
1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868985
1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725294
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
CID 135507106
butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136725269
1-(4-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725188
propan-2-yl 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136725265
1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135653696
1-(3-chloro-4-fluorophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653217
1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135859753
1-(3,5-dichlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724940
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 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol (CID 135510249) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(OC)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol?
The InChIKey is PTRHJTAEACURQR-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-26-15-8-6-14(7-9-15)24-10-17(25)18(19(24)22)20-23-16(11-27-20)12-2-4-13(21)5-3-12/h2-9,11,22,25H,10H2,1H3/b22-19-.
What are the key properties of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol?
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol has a molecular weight of 397.89 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135510249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).