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

C24H23ClN4OS — CID 135507106

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

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol (PubChem CID 135507106) has the molecular formula C24H23ClN4OS and a molecular weight of 451.00 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
• PubChem CID: 135507106
• Molecular Formula: C24H23ClN4OS
• Molecular Weight: 451.00 g/mol
• Exact Mass: 450.13
• IUPAC Name: 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C24H23ClN4OS/c25-17-6-4-16(5-7-17)20-15-31-24(27-20)22-21(30)14-29(23(22)26)19-10-8-18(9-11-19)28-12-2-1-3-13-28/h4-11,15,26,30H,1-3,12-14H2/b26-23-
• InChIKey: QNDUZTHZGPHFDO-RWEWTDSWSA-N
• XLogP: 6.22
• TPSA: 63.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.00
LogP ≤ 5	6.22
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 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol?

The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol (CID 135507106) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol.

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

The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(N2CCCCC2)cc1.

What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol?

The InChIKey is QNDUZTHZGPHFDO-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H23ClN4OS/c25-17-6-4-16(5-7-17)20-15-31-24(27-20)22-21(30)14-29(23(22)26)19-10-8-18(9-11-19)28-12-2-1-3-13-28/h4-11,15,26,30H,1-3,12-14H2/b26-23-.

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

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol has a molecular weight of 451.00 g/mol, XLogP of 6.22, 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-piperidin-1-ylphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135507106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).