(Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate

C28H25N2O5S- — CID 91930983

About (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate

(Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate (PubChem CID 91930983) has the molecular formula C28H25N2O5S- and a molecular weight of 501.58 g/mol. Its IUPAC name is (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate
• PubChem CID: 91930983
• Molecular Formula: C28H25N2O5S-
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.15
• IUPAC Name: (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate
• SMILES: COc1ccc(C(=O)/C(Cc2ccc(OC(C)(C)C)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1
• InChI: InChI=1S/C28H26N2O5S/c1-28(2,3)35-21-10-5-17(6-11-21)15-22(26(31)18-7-12-20(34-4)13-8-18)25(27(32)33)19-9-14-23-24(16-19)30-36-29-23/h5-14,16H,15H2,1-4H3,(H,32,33)/p-1/b25-22-
• InChIKey: OGAHWRPAUCHOSI-LVWGJNHUSA-M
• XLogP: 4.51
• TPSA: 101.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate?

The IUPAC name of (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate (CID 91930983) is (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate.

What is the SMILES notation for (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate?

The canonical SMILES for (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate is COc1ccc(C(=O)/C(Cc2ccc(OC(C)(C)C)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.

What is the InChIKey of (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate?

The InChIKey is OGAHWRPAUCHOSI-LVWGJNHUSA-M. The full InChI is InChI=1S/C28H26N2O5S/c1-28(2,3)35-21-10-5-17(6-11-21)15-22(26(31)18-7-12-20(34-4)13-8-18)25(27(32)33)19-9-14-23-24(16-19)30-36-29-23/h5-14,16H,15H2,1-4H3,(H,32,33)/p-1/b25-22-.

What are the key properties of (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate?

(Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate has a molecular weight of 501.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate is sourced from PubChem (CID 91930983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).