4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol

C22H19F2N3OS — CID 135869050

IUPAC4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(F)c(F)c3)cs2)=C(O)CN1c1ccc(C(C)C)cc1
InChIInChI=1S/C22H19F2N3OS/c1-12(2)13-3-6-15(7-4-13)27-10-19(28)20(21(27)25)22-26-18(11-29-22)14-5-8-16(23)17(24)9-14/h3-9,11-12,25,28H,10H2,1-2H3/b25-21-
InChIKeyHDSCNCITDMUMFM-DAFNUICNSA-N
MW411.48 g/mol
LogP5.98
Rot. Bonds4

About 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol

4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol (PubChem CID 135869050) has the molecular formula C22H19F2N3OS and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol
PubChem CID135869050
Molecular FormulaC22H19F2N3OS
Molecular Weight411.48 g/mol
Exact Mass411.12
IUPAC Name4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(F)c(F)c3)cs2)=C(O)CN1c1ccc(C(C)C)cc1
InChIInChI=1S/C22H19F2N3OS/c1-12(2)13-3-6-15(7-4-13)27-10-19(28)20(21(27)25)22-26-18(11-29-22)14-5-8-16(23)17(24)9-14/h3-9,11-12,25,28H,10H2,1-2H3/b25-21-
InChIKeyHDSCNCITDMUMFM-DAFNUICNSA-N
XLogP5.98
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 135888374
1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135859753
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135872606
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725206
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-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135869085
1-(4-fluorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136652466
1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 135888438
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
1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653135

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol (CID 135869050) is 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(F)c(F)c3)cs2)=C(O)CN1c1ccc(C(C)C)cc1.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol?
The InChIKey is HDSCNCITDMUMFM-DAFNUICNSA-N. The full InChI is InChI=1S/C22H19F2N3OS/c1-12(2)13-3-6-15(7-4-13)27-10-19(28)20(21(27)25)22-26-18(11-29-22)14-5-8-16(23)17(24)9-14/h3-9,11-12,25,28H,10H2,1-2H3/b25-21-.
What are the key properties of 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol?
4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol has a molecular weight of 411.48 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135869050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).