[2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate

C26H28N2O6S2 — CID 167320325

About [2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate

[2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate (PubChem CID 167320325) has the molecular formula C26H28N2O6S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is [2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate.

Molecular Properties

• Compound Name: [2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate
• PubChem CID: 167320325
• Molecular Formula: C26H28N2O6S2
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.14
• IUPAC Name: [2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate
• SMILES: CC[C@@H]1CN(Cc2cc(C(COC=O)c3ncc(C(C)=O)s3)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C26H28N2O6S2/c1-4-21-14-28(36(31,32)25-8-6-5-7-23(25)34-21)13-20-11-19(10-9-17(20)2)22(15-33-16-29)26-27-12-24(35-26)18(3)30/h5-12,16,21-22H,4,13-15H2,1-3H3/t21-,22?/m1/s1
• InChIKey: PWBJOJWNSBKJFH-ZMFCMNQTSA-N
• XLogP: 4.32
• TPSA: 102.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate?

The IUPAC name of [2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate (CID 167320325) is [2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate.

What is the SMILES notation for [2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate?

The canonical SMILES for [2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate is CC[C@@H]1CN(Cc2cc(C(COC=O)c3ncc(C(C)=O)s3)ccc2C)S(=O)(=O)c2ccccc2O1.

What is the InChIKey of [2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate?

The InChIKey is PWBJOJWNSBKJFH-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H28N2O6S2/c1-4-21-14-28(36(31,32)25-8-6-5-7-23(25)34-21)13-20-11-19(10-9-17(20)2)22(15-33-16-29)26-27-12-24(35-26)18(3)30/h5-12,16,21-22H,4,13-15H2,1-3H3/t21-,22?/m1/s1.

What are the key properties of [2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate?

[2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate has a molecular weight of 528.65 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate is sourced from PubChem (CID 167320325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).