3-[2,6-difluoro-4-[[6-(3-propoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

C28H28F2N2O5S — CID 91245553

About 3-[2,6-difluoro-4-[[6-(3-propoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

3-[2,6-difluoro-4-[[6-(3-propoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (PubChem CID 91245553) has the molecular formula C28H28F2N2O5S and a molecular weight of 542.60 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[[6-(3-propoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-difluoro-4-[[6-(3-propoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• PubChem CID: 91245553
• Molecular Formula: C28H28F2N2O5S
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.17
• IUPAC Name: 3-[2,6-difluoro-4-[[6-(3-propoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• SMILES: CCCOCCCc1cccc2c1CCc1sc(NC(=O)c3cc(F)c(C=C(OC)C(=O)O)c(F)c3)nc1-2
• InChI: InChI=1S/C28H28F2N2O5S/c1-3-11-37-12-5-7-16-6-4-8-19-18(16)9-10-24-25(19)31-28(38-24)32-26(33)17-13-21(29)20(22(30)14-17)15-23(36-2)27(34)35/h4,6,8,13-15H,3,5,7,9-12H2,1-2H3,(H,34,35)(H,31,32,33)
• InChIKey: BENVKGJMVAHOMW-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-difluoro-4-[[6-(3-propoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The IUPAC name of 3-[2,6-difluoro-4-[[6-(3-propoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (CID 91245553) is 3-[2,6-difluoro-4-[[6-(3-propoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

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

The canonical SMILES for 3-[2,6-difluoro-4-[[6-(3-propoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is CCCOCCCc1cccc2c1CCc1sc(NC(=O)c3cc(F)c(C=C(OC)C(=O)O)c(F)c3)nc1-2.

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

The InChIKey is BENVKGJMVAHOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O5S/c1-3-11-37-12-5-7-16-6-4-8-19-18(16)9-10-24-25(19)31-28(38-24)32-26(33)17-13-21(29)20(22(30)14-17)15-23(36-2)27(34)35/h4,6,8,13-15H,3,5,7,9-12H2,1-2H3,(H,34,35)(H,31,32,33).

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

3-[2,6-difluoro-4-[[6-(3-propoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 542.60 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-difluoro-4-[[6-(3-propoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 91245553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).