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

C28H28Cl2N2O4S — CID 90907465

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

3-[2,6-dichloro-4-[(6-hexoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 90907465) has the molecular formula C28H28Cl2N2O4S and a molecular weight of 559.52 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[(6-hexoxy-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-hexoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 90907465
• Molecular Formula: C28H28Cl2N2O4S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 558.11
• IUPAC Name: 3-[2,6-dichloro-4-[(6-hexoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCCCOc1cccc2c1CCc1sc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)nc1-2
• InChI: InChI=1S/C28H28Cl2N2O4S/c1-3-4-5-6-12-36-23-9-7-8-19-18(23)10-11-24-25(19)31-28(37-24)32-26(33)17-14-21(29)20(22(30)15-17)13-16(2)27(34)35/h7-9,13-15H,3-6,10-12H2,1-2H3,(H,34,35)(H,31,32,33)
• InChIKey: WTLMVRKPNRGFLI-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-hexoxy-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-hexoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 90907465) is 3-[2,6-dichloro-4-[(6-hexoxy-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-hexoxy-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-hexoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCCCCOc1cccc2c1CCc1sc(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-hexoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is WTLMVRKPNRGFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4S/c1-3-4-5-6-12-36-23-9-7-8-19-18(23)10-11-24-25(19)31-28(37-24)32-26(33)17-14-21(29)20(22(30)15-17)13-16(2)27(34)35/h7-9,13-15H,3-6,10-12H2,1-2H3,(H,34,35)(H,31,32,33).

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

3-[2,6-dichloro-4-[(6-hexoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 559.52 g/mol, XLogP of 7.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dichloro-4-[(6-hexoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 90907465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).