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

C21H18FN3O2S — CID 135868985

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

1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (PubChem CID 135868985) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
• PubChem CID: 135868985
• Molecular Formula: C21H18FN3O2S
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.11
• IUPAC Name: 1-(3-fluoro-4-methylphenyl)-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)CN1c1ccc(C)c(F)c1
• InChI: InChI=1S/C21H18FN3O2S/c1-12-3-6-14(9-16(12)22)25-10-18(26)19(20(25)23)21-24-17(11-28-21)13-4-7-15(27-2)8-5-13/h3-9,11,23,26H,10H2,1-2H3/b23-20-
• InChIKey: UNJXISYAWAXEDZ-ATJXCDBQSA-N
• XLogP: 5.03
• TPSA: 69.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?

The IUPAC name of 1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (CID 135868985) is 1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.

What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?

The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-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)CN1c1ccc(C)c(F)c1.

What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?

The InChIKey is UNJXISYAWAXEDZ-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-12-3-6-14(9-16(12)22)25-10-18(26)19(20(25)23)21-24-17(11-28-21)13-4-7-15(27-2)8-5-13/h3-9,11,23,26H,10H2,1-2H3/b23-20-.

What are the key properties of 1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?

1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol has a molecular weight of 395.46 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135868985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).