N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide

C26H25N3O4S — CID 17485371

About N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide

N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 17485371) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 17485371
• Molecular Formula: C26H25N3O4S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.16
• IUPAC Name: N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(N(C(C)=O)c2nc(/C=C3\N=C(c4ccc(C(C)(C)C)cc4)OC3=O)cs2)c1
• InChI: InChI=1S/C26H25N3O4S/c1-16(30)29(20-7-6-8-21(14-20)32-5)25-27-19(15-34-25)13-22-24(31)33-23(28-22)17-9-11-18(12-10-17)26(2,3)4/h6-15H,1-5H3/b22-13-
• InChIKey: LMMXXNFAJTWCSC-XKZIYDEJSA-N
• XLogP: 5.48
• TPSA: 81.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide (CID 17485371) is N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide.

What is the SMILES notation for N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide?

The canonical SMILES for N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(N(C(C)=O)c2nc(/C=C3\N=C(c4ccc(C(C)(C)C)cc4)OC3=O)cs2)c1.

What is the InChIKey of N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide?

The InChIKey is LMMXXNFAJTWCSC-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-16(30)29(20-7-6-8-21(14-20)32-5)25-27-19(15-34-25)13-22-24(31)33-23(28-22)17-9-11-18(12-10-17)26(2,3)4/h6-15H,1-5H3/b22-13-.

What are the key properties of N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide?

N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 475.57 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 17485371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).