2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone

C25H28N4O5S3 — CID 58081055

About 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone

2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 58081055) has the molecular formula C25H28N4O5S3 and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
• PubChem CID: 58081055
• Molecular Formula: C25H28N4O5S3
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.12
• IUPAC Name: 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
• SMILES: CCc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)N4CCS(=O)CC4)S3)[nH]c12
• InChI: InChI=1S/C25H28N4O5S3/c1-3-16-10-19(34-18-4-5-22(26-14-18)37(2,32)33)11-17-12-21(28-24(16)17)25-27-15-20(35-25)13-23(30)29-6-8-36(31)9-7-29/h4-5,10-12,14,20,28H,3,6-9,13,15H2,1-2H3
• InChIKey: QCPBWUJQALQCJX-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 121.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?

The IUPAC name of 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone (CID 58081055) is 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone.

What is the SMILES notation for 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?

The canonical SMILES for 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone is CCc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)N4CCS(=O)CC4)S3)[nH]c12.

What is the InChIKey of 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?

The InChIKey is QCPBWUJQALQCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S3/c1-3-16-10-19(34-18-4-5-22(26-14-18)37(2,32)33)11-17-12-21(28-24(16)17)25-27-15-20(35-25)13-23(30)29-6-8-36(31)9-7-29/h4-5,10-12,14,20,28H,3,6-9,13,15H2,1-2H3.

What are the key properties of 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?

2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 560.72 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-ethyl-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 58081055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).