2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C20H18N2O2S2 — CID 29440268

About 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 29440268) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
• PubChem CID: 29440268
• Molecular Formula: C20H18N2O2S2
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.08
• IUPAC Name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
• SMILES: Cc1csc(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)n1
• InChI: InChI=1S/C20H18N2O2S2/c1-14-12-25-20(21-14)26-13-19(23)22-16-9-5-6-10-18(16)24-11-17(22)15-7-3-2-4-8-15/h2-10,12,17H,11,13H2,1H3/t17-/m0/s1
• InChIKey: DGKVENQRFHAKBQ-KRWDZBQOSA-N
• XLogP: 4.71
• TPSA: 42.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 29440268) is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is Cc1csc(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)n1.

What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The InChIKey is DGKVENQRFHAKBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c1-14-12-25-20(21-14)26-13-19(23)22-16-9-5-6-10-18(16)24-11-17(22)15-7-3-2-4-8-15/h2-10,12,17H,11,13H2,1H3/t17-/m0/s1.

What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 382.51 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 29440268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).