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

C22H20ClN3O2S — CID 136725293

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

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-propoxyphenyl)-2H-pyrrol-3-ol (PubChem CID 136725293) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-propoxyphenyl)-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-propoxyphenyl)-2H-pyrrol-3-ol
• PubChem CID: 136725293
• Molecular Formula: C22H20ClN3O2S
• Molecular Weight: 425.94 g/mol
• Exact Mass: 425.10
• IUPAC Name: 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-propoxyphenyl)-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccccc1OCCC
• InChI: InChI=1S/C22H20ClN3O2S/c1-2-11-28-19-6-4-3-5-17(19)26-12-18(27)20(21(26)24)22-25-16(13-29-22)14-7-9-15(23)10-8-14/h3-10,13,24,27H,2,11-12H2,1H3/b24-21-
• InChIKey: PLHBZTACTBBIBB-FLFQWRMESA-N
• XLogP: 6.02
• TPSA: 69.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.94
LogP ≤ 5	6.02
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 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-propoxyphenyl)-2H-pyrrol-3-ol?

The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-propoxyphenyl)-2H-pyrrol-3-ol (CID 136725293) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-propoxyphenyl)-2H-pyrrol-3-ol.

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

The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-propoxyphenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccccc1OCCC.

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

The InChIKey is PLHBZTACTBBIBB-FLFQWRMESA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-2-11-28-19-6-4-3-5-17(19)26-12-18(27)20(21(26)24)22-25-16(13-29-22)14-7-9-15(23)10-8-14/h3-10,13,24,27H,2,11-12H2,1H3/b24-21-.

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

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-propoxyphenyl)-2H-pyrrol-3-ol has a molecular weight of 425.94 g/mol, XLogP of 6.02, 6 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-(2-propoxyphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136725293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).