2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

C23H24N4O2S3 — CID 25496574

About 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (PubChem CID 25496574) has the molecular formula C23H24N4O2S3 and a molecular weight of 484.67 g/mol. Its IUPAC name is 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
• PubChem CID: 25496574
• Molecular Formula: C23H24N4O2S3
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.11
• IUPAC Name: 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
• SMILES: O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1c2ccccc2SC[C@@H]1c1ccccc1
• InChI: InChI=1S/C23H24N4O2S3/c28-21(15-31-23-26-25-22(32-23)24-13-17-9-6-12-29-17)27-18-10-4-5-11-20(18)30-14-19(27)16-7-2-1-3-8-16/h1-5,7-8,10-11,17,19H,6,9,12-15H2,(H,24,25)/t17-,19-/m1/s1
• InChIKey: BUTPBLHSACUMST-IEBWSBKVSA-N
• XLogP: 5.10
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?

The IUPAC name of 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (CID 25496574) is 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.

What is the SMILES notation for 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?

The canonical SMILES for 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1c2ccccc2SC[C@@H]1c1ccccc1.

What is the InChIKey of 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?

The InChIKey is BUTPBLHSACUMST-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H24N4O2S3/c28-21(15-31-23-26-25-22(32-23)24-13-17-9-6-12-29-17)27-18-10-4-5-11-20(18)30-14-19(27)16-7-2-1-3-8-16/h1-5,7-8,10-11,17,19H,6,9,12-15H2,(H,24,25)/t17-,19-/m1/s1.

What are the key properties of 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?

2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone has a molecular weight of 484.67 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is sourced from PubChem (CID 25496574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).