2-[2-[7-methyl-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

C24H26N4O5S3 — CID 58081038

About 2-[2-[7-methyl-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-methyl-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 58081038) has the molecular formula C24H26N4O5S3 and a molecular weight of 546.70 g/mol. Its IUPAC name is 2-[2-[7-methyl-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-methyl-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: 58081038
• Molecular Formula: C24H26N4O5S3
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.11
• IUPAC Name: 2-[2-[7-methyl-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: Cc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)N4CCS(=O)CC4)S3)[nH]c12
• InChI: InChI=1S/C24H26N4O5S3/c1-15-9-18(33-17-3-4-21(25-13-17)36(2,31)32)10-16-11-20(27-23(15)16)24-26-14-19(34-24)12-22(29)28-5-7-35(30)8-6-28/h3-4,9-11,13,19,27H,5-8,12,14H2,1-2H3
• InChIKey: YJQYTYZGMOLJEW-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 121.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-methyl-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-methyl-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 58081038) is 2-[2-[7-methyl-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-methyl-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-methyl-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 Cc1cc(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-methyl-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 YJQYTYZGMOLJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S3/c1-15-9-18(33-17-3-4-21(25-13-17)36(2,31)32)10-16-11-20(27-23(15)16)24-26-14-19(34-24)12-22(29)28-5-7-35(30)8-6-28/h3-4,9-11,13,19,27H,5-8,12,14H2,1-2H3.

What are the key properties of 2-[2-[7-methyl-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-methyl-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 546.70 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-methyl-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 58081038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).