2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid

C30H28N2O8S — CID 57029295

About 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid (PubChem CID 57029295) has the molecular formula C30H28N2O8S and a molecular weight of 576.63 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid
• PubChem CID: 57029295
• Molecular Formula: C30H28N2O8S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.16
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid
• SMILES: COC(=O)COc1cc(OC)ccc1CC(C(=O)c1ccc(OC(C)C)cc1)=C(C(=O)O)c1ccc2nsnc2c1
• InChI: InChI=1S/C30H28N2O8S/c1-17(2)40-21-9-5-18(6-10-21)29(34)23(28(30(35)36)20-8-12-24-25(14-20)32-41-31-24)13-19-7-11-22(37-3)15-26(19)39-16-27(33)38-4/h5-12,14-15,17H,13,16H2,1-4H3,(H,35,36)
• InChIKey: KVQIIYLCLMOGAU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 134.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid (CID 57029295) is 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid.

What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid?

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid is COC(=O)COc1cc(OC)ccc1CC(C(=O)c1ccc(OC(C)C)cc1)=C(C(=O)O)c1ccc2nsnc2c1.

What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid?

The InChIKey is KVQIIYLCLMOGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O8S/c1-17(2)40-21-9-5-18(6-10-21)29(34)23(28(30(35)36)20-8-12-24-25(14-20)32-41-31-24)13-19-7-11-22(37-3)15-26(19)39-16-27(33)38-4/h5-12,14-15,17H,13,16H2,1-4H3,(H,35,36).

What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid?

2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid has a molecular weight of 576.63 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxo-4-(4-propan-2-yloxyphenyl)but-2-enoic acid is sourced from PubChem (CID 57029295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).