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

C23H22ClN3O3S — CID 135888414

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

4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135888414) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-2H-pyrrol-3-ol
• PubChem CID: 135888414
• Molecular Formula: C23H22ClN3O3S
• Molecular Weight: 455.97 g/mol
• Exact Mass: 455.11
• IUPAC Name: 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccccc3Cl)cs2)=C(O)CN1CCc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C23H22ClN3O3S/c1-29-19-8-7-14(11-20(19)30-2)9-10-27-12-18(28)21(22(27)25)23-26-17(13-31-23)15-5-3-4-6-16(15)24/h3-8,11,13,25,28H,9-10,12H2,1-2H3/b25-22-
• InChIKey: SVDKTNSYMVPUSN-LVWGJNHUSA-N
• XLogP: 5.29
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-2H-pyrrol-3-ol (CID 135888414) is 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-2H-pyrrol-3-ol.

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

The canonical SMILES for 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccccc3Cl)cs2)=C(O)CN1CCc1ccc(OC)c(OC)c1.

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

The InChIKey is SVDKTNSYMVPUSN-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-29-19-8-7-14(11-20(19)30-2)9-10-27-12-18(28)21(22(27)25)23-26-17(13-31-23)15-5-3-4-6-16(15)24/h3-8,11,13,25,28H,9-10,12H2,1-2H3/b25-22-.

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

4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 455.97 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135888414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).