2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid

C30H25FN4O7S — CID 163831119

About 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid

2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 163831119) has the molecular formula C30H25FN4O7S and a molecular weight of 604.62 g/mol. Its IUPAC name is 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 163831119
• Molecular Formula: C30H25FN4O7S
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.14
• IUPAC Name: 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: O=C(O)C(CO)NCc1cc([N+](=O)[O-])c(OCc2cccc(-c3ccccc3)c2F)cc1OCc1ccc2nsnc2c1
• InChI: InChI=1S/C30H25FN4O7S/c31-29-20(7-4-8-22(29)19-5-2-1-3-6-19)17-42-28-13-27(41-16-18-9-10-23-24(11-18)34-43-33-23)21(12-26(28)35(39)40)14-32-25(15-36)30(37)38/h1-13,25,32,36H,14-17H2,(H,37,38)
• InChIKey: ODSPBFNWRCKCJG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 156.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid (CID 163831119) is 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid is O=C(O)C(CO)NCc1cc([N+](=O)[O-])c(OCc2cccc(-c3ccccc3)c2F)cc1OCc1ccc2nsnc2c1.

What is the InChIKey of 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is ODSPBFNWRCKCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O7S/c31-29-20(7-4-8-22(29)19-5-2-1-3-6-19)17-42-28-13-27(41-16-18-9-10-23-24(11-18)34-43-33-23)21(12-26(28)35(39)40)14-32-25(15-36)30(37)38/h1-13,25,32,36H,14-17H2,(H,37,38).

What are the key properties of 2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid?

2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 604.62 g/mol, XLogP of 5.10, 13 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-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 163831119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).