2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

C₂₆H₂₁ClN₂O₃S — CID 89092829

About 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 89092829) has the molecular formula C₂₆H₂₁ClN₂O₃S and a molecular weight of 476.99 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 89092829
• Molecular Formula: C₂₆H₂₁ClN₂O₃S
• Molecular Weight: 476.99 g/mol
• Exact Mass: 476.10
• IUPAC Name: 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(-c2cccc(C=O)c2)cc1CNC(=O)c1sc(-c2ccccc2Cl)nc1C
• InChI: InChI=1S/C26H21ClN2O3S/c1-16-24(33-26(29-16)21-8-3-4-9-22(21)27)25(31)28-14-20-13-19(10-11-23(20)32-2)18-7-5-6-17(12-18)15-30/h3-13,15H,14H2,1-2H3,(H,28,31)
• InChIKey: MMHIUWZNYCWCJG-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.99
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 89092829) is 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(-c2cccc(C=O)c2)cc1CNC(=O)c1sc(-c2ccccc2Cl)nc1C.

What is the InChIKey of 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is MMHIUWZNYCWCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O3S/c1-16-24(33-26(29-16)21-8-3-4-9-22(21)27)25(31)28-14-20-13-19(10-11-23(20)32-2)18-7-5-6-17(12-18)15-30/h3-13,15H,14H2,1-2H3,(H,28,31).

What are the key properties of 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?

2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 476.99 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89092829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 89092829 — identifiers, structure, computed properties (public domain)

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