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

C22H21N3OS — CID 136725048

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

5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol (PubChem CID 136725048) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol
• PubChem CID: 136725048
• Molecular Formula: C22H21N3OS
• Molecular Weight: 375.50 g/mol
• Exact Mass: 375.14
• IUPAC Name: 5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccc(C)cc3)c(C)s2)=C(O)CN1c1cccc(C)c1
• InChI: InChI=1S/C22H21N3OS/c1-13-7-9-16(10-8-13)20-15(3)27-22(24-20)19-18(26)12-25(21(19)23)17-6-4-5-14(2)11-17/h4-11,23,26H,12H2,1-3H3/b23-21-
• InChIKey: FVAYLFUGKAAZJF-LNVKXUELSA-N
• XLogP: 5.50
• TPSA: 60.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol (CID 136725048) is 5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol.

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

The canonical SMILES for 5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(C)cc3)c(C)s2)=C(O)CN1c1cccc(C)c1.

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

The InChIKey is FVAYLFUGKAAZJF-LNVKXUELSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-13-7-9-16(10-8-13)20-15(3)27-22(24-20)19-18(26)12-25(21(19)23)17-6-4-5-14(2)11-17/h4-11,23,26H,12H2,1-3H3/b23-21-.

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

5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol has a molecular weight of 375.50 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136725048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).