3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C26H24Cl2N2O5S — CID 91420868

About 3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 91420868) has the molecular formula C26H24Cl2N2O5S and a molecular weight of 547.46 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 91420868
• Molecular Formula: C26H24Cl2N2O5S
• Molecular Weight: 547.46 g/mol
• Exact Mass: 546.08
• IUPAC Name: 3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCOCCOc1cccc2c1CCc1sc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)nc1-2
• InChI: InChI=1S/C26H24Cl2N2O5S/c1-3-34-9-10-35-21-6-4-5-17-16(21)7-8-22-23(17)29-26(36-22)30-24(31)15-12-19(27)18(20(28)13-15)11-14(2)25(32)33/h4-6,11-13H,3,7-10H2,1-2H3,(H,32,33)(H,29,30,31)
• InChIKey: SQVAGFOUESDWCP-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.46
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 91420868) is 3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCOCCOc1cccc2c1CCc1sc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)nc1-2.

What is the InChIKey of 3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is SQVAGFOUESDWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5S/c1-3-34-9-10-35-21-6-4-5-17-16(21)7-8-22-23(17)29-26(36-22)30-24(31)15-12-19(27)18(20(28)13-15)11-14(2)25(32)33/h4-6,11-13H,3,7-10H2,1-2H3,(H,32,33)(H,29,30,31).

What are the key properties of 3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 547.46 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dichloro-4-[[6-(2-ethoxyethoxy)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 91420868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).