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

C29H30Cl2N2O3S — CID 87681911

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

(E)-3-[2,6-dichloro-4-[(5-heptyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 87681911) has the molecular formula C29H30Cl2N2O3S and a molecular weight of 557.54 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[(5-heptyl-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-[(5-heptyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 87681911
• Molecular Formula: C29H30Cl2N2O3S
• Molecular Weight: 557.54 g/mol
• Exact Mass: 556.14
• IUPAC Name: (E)-3-[2,6-dichloro-4-[(5-heptyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCCCCC1Cc2sc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)nc2-c2ccccc21
• InChI: InChI=1S/C29H30Cl2N2O3S/c1-3-4-5-6-7-10-18-16-25-26(21-12-9-8-11-20(18)21)32-29(37-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h8-9,11-15,18H,3-7,10,16H2,1-2H3,(H,35,36)(H,32,33,34)/b17-13+
• InChIKey: CCXUCJLWJKUCFU-GHRIWEEISA-N
• XLogP: 8.86
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (E)-3-[2,6-dichloro-4-[(5-heptyl-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-[(5-heptyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 87681911) is (E)-3-[2,6-dichloro-4-[(5-heptyl-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-[(5-heptyl-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-[(5-heptyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCCCCCC1Cc2sc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)nc2-c2ccccc21.

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

The InChIKey is CCXUCJLWJKUCFU-GHRIWEEISA-N. The full InChI is InChI=1S/C29H30Cl2N2O3S/c1-3-4-5-6-7-10-18-16-25-26(21-12-9-8-11-20(18)21)32-29(37-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h8-9,11-15,18H,3-7,10,16H2,1-2H3,(H,35,36)(H,32,33,34)/b17-13+.

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

(E)-3-[2,6-dichloro-4-[(5-heptyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 557.54 g/mol, XLogP of 8.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-dichloro-4-[(5-heptyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 87681911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).