2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid

C24H21N3O5S2 — CID 10206935

About 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid

2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid (PubChem CID 10206935) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
• PubChem CID: 10206935
• Molecular Formula: C24H21N3O5S2
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.09
• IUPAC Name: 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2cccnc2)c1
• InChI: InChI=1S/C24H21N3O5S2/c28-23(29)17-32-21-4-1-3-19(13-21)16-27(34(30,31)22-5-2-10-25-14-22)15-18-6-8-20(9-7-18)24-26-11-12-33-24/h1-14H,15-17H2,(H,28,29)
• InChIKey: YDWQGJJAAZWINA-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 109.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid (CID 10206935) is 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2cccnc2)c1.

What is the InChIKey of 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid?

The InChIKey is YDWQGJJAAZWINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c28-23(29)17-32-21-4-1-3-19(13-21)16-27(34(30,31)22-5-2-10-25-14-22)15-18-6-8-20(9-7-18)24-26-11-12-33-24/h1-14H,15-17H2,(H,28,29).

What are the key properties of 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid?

2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 495.58 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 10206935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).