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

C29H30Cl2N2O4S — CID 87681398

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

(E)-3-[2,6-dichloro-4-[[6-(3-ethoxypentyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 87681398) has the molecular formula C29H30Cl2N2O4S and a molecular weight of 573.54 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[6-(3-ethoxypentyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2,6-dichloro-4-[[6-(3-ethoxypentyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 87681398
• Molecular Formula: C29H30Cl2N2O4S
• Molecular Weight: 573.54 g/mol
• Exact Mass: 572.13
• IUPAC Name: (E)-3-[2,6-dichloro-4-[[6-(3-ethoxypentyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCOC(CC)CCc1cccc2c1CCc1sc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)nc1-2
• InChI: InChI=1S/C29H30Cl2N2O4S/c1-4-19(37-5-2)10-9-17-7-6-8-21-20(17)11-12-25-26(21)32-29(38-25)33-27(34)18-14-23(30)22(24(31)15-18)13-16(3)28(35)36/h6-8,13-15,19H,4-5,9-12H2,1-3H3,(H,35,36)(H,32,33,34)/b16-13+
• InChIKey: STPQODUGIYVDTG-DTQAZKPQSA-N
• XLogP: 7.70
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[2,6-dichloro-4-[[6-(3-ethoxypentyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 87681398) is (E)-3-[2,6-dichloro-4-[[6-(3-ethoxypentyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

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

The canonical SMILES for (E)-3-[2,6-dichloro-4-[[6-(3-ethoxypentyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCOC(CC)CCc1cccc2c1CCc1sc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)nc1-2.

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

The InChIKey is STPQODUGIYVDTG-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H30Cl2N2O4S/c1-4-19(37-5-2)10-9-17-7-6-8-21-20(17)11-12-25-26(21)32-29(38-25)33-27(34)18-14-23(30)22(24(31)15-18)13-16(3)28(35)36/h6-8,13-15,19H,4-5,9-12H2,1-3H3,(H,35,36)(H,32,33,34)/b16-13+.

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

(E)-3-[2,6-dichloro-4-[[6-(3-ethoxypentyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 573.54 g/mol, XLogP of 7.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-dichloro-4-[[6-(3-ethoxypentyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 87681398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).