ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate

C26H31N5O6S3 — CID 59708332

About ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate

ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate (PubChem CID 59708332) has the molecular formula C26H31N5O6S3 and a molecular weight of 605.76 g/mol. Its IUPAC name is ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate
• PubChem CID: 59708332
• Molecular Formula: C26H31N5O6S3
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.14
• IUPAC Name: ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate
• SMILES: CCOC(=O)COc1cc(N(C)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(CN4CCS(=O)CC4)S3)cc2c1
• InChI: InChI=1S/C26H31N5O6S3/c1-3-36-24(32)17-37-19-12-18-13-21(26-28-15-20(38-26)16-31-8-10-39(33)11-9-31)29-25(18)22(14-19)30(2)40(34,35)23-6-4-5-7-27-23/h4-7,12-14,20,29H,3,8-11,15-17H2,1-2H3
• InChIKey: IOGLXXDFNBXZPU-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 134.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate?

The IUPAC name of ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate (CID 59708332) is ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate?

The canonical SMILES for ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate is CCOC(=O)COc1cc(N(C)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(CN4CCS(=O)CC4)S3)cc2c1.

What is the InChIKey of ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate?

The InChIKey is IOGLXXDFNBXZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6S3/c1-3-36-24(32)17-37-19-12-18-13-21(26-28-15-20(38-26)16-31-8-10-39(33)11-9-31)29-25(18)22(14-19)30(2)40(34,35)23-6-4-5-7-27-23/h4-7,12-14,20,29H,3,8-11,15-17H2,1-2H3.

What are the key properties of ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate?

ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate has a molecular weight of 605.76 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetate is sourced from PubChem (CID 59708332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).