3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid

C28H27N3O4S2 — CID 174410851

About 3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid

3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid (PubChem CID 174410851) has the molecular formula C28H27N3O4S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid
• PubChem CID: 174410851
• Molecular Formula: C28H27N3O4S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.14
• IUPAC Name: 3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid
• SMILES: CC=C(c1ccccn1)S(=O)(=O)N(Cc1ccc(-c2nccs2)cc1)Cc1cccc(CCC(=O)O)c1
• InChI: InChI=1S/C28H27N3O4S2/c1-2-26(25-8-3-4-15-29-25)37(34,35)31(20-23-7-5-6-21(18-23)11-14-27(32)33)19-22-9-12-24(13-10-22)28-30-16-17-36-28/h2-10,12-13,15-18H,11,14,19-20H2,1H3,(H,32,33)
• InChIKey: IVCXHWOEAKDWOX-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 100.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid (CID 174410851) is 3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid is CC=C(c1ccccn1)S(=O)(=O)N(Cc1ccc(-c2nccs2)cc1)Cc1cccc(CCC(=O)O)c1.

What is the InChIKey of 3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid?

The InChIKey is IVCXHWOEAKDWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S2/c1-2-26(25-8-3-4-15-29-25)37(34,35)31(20-23-7-5-6-21(18-23)11-14-27(32)33)19-22-9-12-24(13-10-22)28-30-16-17-36-28/h2-10,12-13,15-18H,11,14,19-20H2,1H3,(H,32,33).

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

3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 533.68 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-pyridin-2-ylprop-1-enylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 174410851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).