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

C23H18FN3O3S — CID 46687841

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

N-(3,4-dimethylphenyl)-N-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 46687841) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-N-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 46687841
• Molecular Formula: C23H18FN3O3S
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.11
• IUPAC Name: N-(3,4-dimethylphenyl)-N-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cs1
• InChI: InChI=1S/C23H18FN3O3S/c1-13-4-9-19(10-14(13)2)27(15(3)28)23-25-18(12-31-23)11-20-22(29)30-21(26-20)16-5-7-17(24)8-6-16/h4-12H,1-3H3/b20-11-
• InChIKey: GVWFSPAMDIECJR-JAIQZWGSSA-N
• XLogP: 4.93
• TPSA: 71.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide (CID 46687841) is N-(3,4-dimethylphenyl)-N-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-N-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cs1.

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

The InChIKey is GVWFSPAMDIECJR-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c1-13-4-9-19(10-14(13)2)27(15(3)28)23-25-18(12-31-23)11-20-22(29)30-21(26-20)16-5-7-17(24)8-6-16/h4-12H,1-3H3/b20-11-.

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

N-(3,4-dimethylphenyl)-N-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 435.48 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-N-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46687841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).