ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate

C18H19N3O5S — CID 18139396

About ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 18139396) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 18139396
• Molecular Formula: C18H19N3O5S
• Molecular Weight: 389.43 g/mol
• Exact Mass: 389.10
• IUPAC Name: ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)C2CN(C(C)=O)c3ccccc3O2)n1
• InChI: InChI=1S/C18H19N3O5S/c1-3-25-16(23)8-12-10-27-18(19-12)20-17(24)15-9-21(11(2)22)13-6-4-5-7-14(13)26-15/h4-7,10,15H,3,8-9H2,1-2H3,(H,19,20,24)
• InChIKey: KGMZTJQUCVKORL-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.43
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate (CID 18139396) is ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C2CN(C(C)=O)c3ccccc3O2)n1.

What is the InChIKey of ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is KGMZTJQUCVKORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-3-25-16(23)8-12-10-27-18(19-12)20-17(24)15-9-21(11(2)22)13-6-4-5-7-14(13)26-15/h4-7,10,15H,3,8-9H2,1-2H3,(H,19,20,24).

What are the key properties of ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 389.43 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 18139396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).