2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid

C24H27N5O5S3 — CID 59135788

About 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid

2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid (PubChem CID 59135788) has the molecular formula C24H27N5O5S3 and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid
• PubChem CID: 59135788
• Molecular Formula: C24H27N5O5S3
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.12
• IUPAC Name: 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid
• SMILES: CN(c1cc(OCC(=O)O)cc2cc(C3=NCC(CN4CCSCC4)S3)[nH]c12)S(=O)(=O)c1ccccn1
• InChI: InChI=1S/C24H27N5O5S3/c1-28(37(32,33)21-4-2-3-5-25-21)20-12-17(34-15-22(30)31)10-16-11-19(27-23(16)20)24-26-13-18(36-24)14-29-6-8-35-9-7-29/h2-5,10-12,18,27H,6-9,13-15H2,1H3,(H,30,31)
• InChIKey: SQNIKECCMBOYHH-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 128.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid?

The IUPAC name of 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid (CID 59135788) is 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid?

The canonical SMILES for 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid is CN(c1cc(OCC(=O)O)cc2cc(C3=NCC(CN4CCSCC4)S3)[nH]c12)S(=O)(=O)c1ccccn1.

What is the InChIKey of 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid?

The InChIKey is SQNIKECCMBOYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S3/c1-28(37(32,33)21-4-2-3-5-25-21)20-12-17(34-15-22(30)31)10-16-11-19(27-23(16)20)24-26-13-18(36-24)14-29-6-8-35-9-7-29/h2-5,10-12,18,27H,6-9,13-15H2,1H3,(H,30,31).

What are the key properties of 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid?

2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid has a molecular weight of 561.71 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[methyl(pyridin-2-ylsulfonyl)amino]-2-[5-(thiomorpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]acetic acid is sourced from PubChem (CID 59135788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).