4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H21N3O3S — CID 18268886

About 4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 18268886) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 18268886
• Molecular Formula: C22H21N3O3S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.13
• IUPAC Name: 4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(=O)N1CC(C(=O)/N=c2/sccn2Cc2ccc(C)cc2)Oc2ccccc21
• InChI: InChI=1S/C22H21N3O3S/c1-15-7-9-17(10-8-15)13-24-11-12-29-22(24)23-21(27)20-14-25(16(2)26)18-5-3-4-6-19(18)28-20/h3-12,20H,13-14H2,1-2H3/b23-22+
• InChIKey: SHWWDSJVBSDLCI-GHVJWSGMSA-N
• XLogP: 3.15
• TPSA: 63.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 18268886) is 4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1CC(C(=O)/N=c2/sccn2Cc2ccc(C)cc2)Oc2ccccc21.

What is the InChIKey of 4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is SHWWDSJVBSDLCI-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-15-7-9-17(10-8-15)13-24-11-12-29-22(24)23-21(27)20-14-25(16(2)26)18-5-3-4-6-19(18)28-20/h3-12,20H,13-14H2,1-2H3/b23-22+.

What are the key properties of 4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 18268886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).