1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol

C23H23FN4OS — CID 136725128

About 1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol

1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (PubChem CID 136725128) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
• PubChem CID: 136725128
• Molecular Formula: C23H23FN4OS
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.16
• IUPAC Name: 1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccc(F)cc3)cs2)=C(O)CN1c1ccc(N(CC)CC)cc1
• InChI: InChI=1S/C23H23FN4OS/c1-3-27(4-2)17-9-11-18(12-10-17)28-13-20(29)21(22(28)25)23-26-19(14-30-23)15-5-7-16(24)8-6-15/h5-12,14,25,29H,3-4,13H2,1-2H3/b25-22-
• InChIKey: CGGRUNRDGUEHDB-LVWGJNHUSA-N
• XLogP: 5.56
• TPSA: 63.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (CID 136725128) is 1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

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

The canonical SMILES for 1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(F)cc3)cs2)=C(O)CN1c1ccc(N(CC)CC)cc1.

What is the InChIKey of 1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?

The InChIKey is CGGRUNRDGUEHDB-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-3-27(4-2)17-9-11-18(12-10-17)28-13-20(29)21(22(28)25)23-26-19(14-30-23)15-5-7-16(24)8-6-15/h5-12,14,25,29H,3-4,13H2,1-2H3/b25-22-.

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

1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 422.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136725128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).