2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C32H28ClN3O7S — CID 175078890

About 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175078890) has the molecular formula C32H28ClN3O7S and a molecular weight of 634.11 g/mol. Its IUPAC name is 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 175078890
• Molecular Formula: C32H28ClN3O7S
• Molecular Weight: 634.11 g/mol
• Exact Mass: 633.13
• IUPAC Name: 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: O=C(O)C(CO)NCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)cc1OCc1ccc2nsnc2c1
• InChI: InChI=1S/C32H28ClN3O7S/c33-31-22(2-1-3-24(31)20-6-9-28-30(13-20)41-11-10-40-28)18-42-23-7-5-21(15-34-27(16-37)32(38)39)29(14-23)43-17-19-4-8-25-26(12-19)36-44-35-25/h1-9,12-14,27,34,37H,10-11,15-18H2,(H,38,39)
• InChIKey: GWCDLINHNZXSTC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 132.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.11
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 175078890) is 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is O=C(O)C(CO)NCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)cc1OCc1ccc2nsnc2c1.

What is the InChIKey of 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is GWCDLINHNZXSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O7S/c33-31-22(2-1-3-24(31)20-6-9-28-30(13-20)41-11-10-40-28)18-42-23-7-5-21(15-34-27(16-37)32(38)39)29(14-23)43-17-19-4-8-25-26(12-19)36-44-35-25/h1-9,12-14,27,34,37H,10-11,15-18H2,(H,38,39).

What are the key properties of 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 634.11 g/mol, XLogP of 5.48, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175078890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).