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

C23H23N3O2S — CID 136725465

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

4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol (PubChem CID 136725465) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol
• PubChem CID: 136725465
• Molecular Formula: C23H23N3O2S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.15
• IUPAC Name: 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1Cc1ccccc1OC
• InChI: InChI=1S/C23H23N3O2S/c1-14-8-9-16(10-15(14)2)18-13-29-23(25-18)21-19(27)12-26(22(21)24)11-17-6-4-5-7-20(17)28-3/h4-10,13,24,27H,11-12H2,1-3H3/b24-22-
• InChIKey: HQHSTGVBNJSVEK-GYHWCHFESA-N
• XLogP: 5.20
• TPSA: 69.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	5.20
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-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol?

The IUPAC name of 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol (CID 136725465) is 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol.

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

The canonical SMILES for 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(C)c(C)c3)cs2)=C(O)CN1Cc1ccccc1OC.

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

The InChIKey is HQHSTGVBNJSVEK-GYHWCHFESA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-14-8-9-16(10-15(14)2)18-13-29-23(25-18)21-19(27)12-26(22(21)24)11-17-6-4-5-7-20(17)28-3/h4-10,13,24,27H,11-12H2,1-3H3/b24-22-.

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

4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol has a molecular weight of 405.52 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 136725465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).