ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C24H25N3O6S2 — CID 86614384

About ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 86614384) has the molecular formula C24H25N3O6S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 86614384
• Molecular Formula: C24H25N3O6S2
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.12
• IUPAC Name: ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cc(C)cc(C)c2)CCO3)n1
• InChI: InChI=1S/C24H25N3O6S2/c1-4-32-22(28)13-18-14-34-24(25-18)26-23(29)17-5-6-21-20(12-17)27(7-8-33-21)35(30,31)19-10-15(2)9-16(3)11-19/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,25,26,29)
• InChIKey: SKSGHVWUQOSPTE-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 86614384) is ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cc(C)cc(C)c2)CCO3)n1.

What is the InChIKey of ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is SKSGHVWUQOSPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S2/c1-4-32-22(28)13-18-14-34-24(25-18)26-23(29)17-5-6-21-20(12-17)27(7-8-33-21)35(30,31)19-10-15(2)9-16(3)11-19/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,25,26,29).

What are the key properties of ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 515.61 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 86614384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).