2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride

C22H21ClN4O5S2 — CID 69291192

About 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride

2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride (PubChem CID 69291192) has the molecular formula C22H21ClN4O5S2 and a molecular weight of 521.02 g/mol. Its IUPAC name is 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride
• PubChem CID: 69291192
• Molecular Formula: C22H21ClN4O5S2
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.06
• IUPAC Name: 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride
• SMILES: Cl.O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2nccs2)c1
• InChI: InChI=1S/C22H20N4O5S2.ClH/c27-21(28)16-31-20-4-1-3-18(13-20)15-25(33(29,30)22-23-10-12-32-22)14-17-5-7-19(8-6-17)26-11-2-9-24-26;/h1-13H,14-16H2,(H,27,28);1H
• InChIKey: IPNOSDBTCGCLJS-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride?

The IUPAC name of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride (CID 69291192) is 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride.

What is the SMILES notation for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride?

The canonical SMILES for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride is Cl.O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2nccs2)c1.

What is the InChIKey of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride?

The InChIKey is IPNOSDBTCGCLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S2.ClH/c27-21(28)16-31-20-4-1-3-18(13-20)15-25(33(29,30)22-23-10-12-32-22)14-17-5-7-19(8-6-17)26-11-2-9-24-26;/h1-13H,14-16H2,(H,27,28);1H.

What are the key properties of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride?

2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 521.02 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 69291192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).