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

C31H34F2N2O4S — CID 87683172

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

(E)-3-[4-[[6-(3-ethoxyheptyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid (PubChem CID 87683172) has the molecular formula C31H34F2N2O4S and a molecular weight of 568.69 g/mol. Its IUPAC name is (E)-3-[4-[[6-(3-ethoxyheptyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[6-(3-ethoxyheptyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
• PubChem CID: 87683172
• Molecular Formula: C31H34F2N2O4S
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.22
• IUPAC Name: (E)-3-[4-[[6-(3-ethoxyheptyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCC(CCc1cccc2c1CCc1sc(NC(=O)c3cc(F)c(/C=C(\C)C(=O)O)c(F)c3)nc1-2)OCC
• InChI: InChI=1S/C31H34F2N2O4S/c1-4-6-9-21(39-5-2)12-11-19-8-7-10-23-22(19)13-14-27-28(23)34-31(40-27)35-29(36)20-16-25(32)24(26(33)17-20)15-18(3)30(37)38/h7-8,10,15-17,21H,4-6,9,11-14H2,1-3H3,(H,37,38)(H,34,35,36)/b18-15+
• InChIKey: PGRPTZDGAGRHFV-OBGWFSINSA-N
• XLogP: 7.45
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	7.45
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-[4-[[6-(3-ethoxyheptyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[6-(3-ethoxyheptyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid (CID 87683172) is (E)-3-[4-[[6-(3-ethoxyheptyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[[6-(3-ethoxyheptyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid is CCCCC(CCc1cccc2c1CCc1sc(NC(=O)c3cc(F)c(/C=C(\C)C(=O)O)c(F)c3)nc1-2)OCC.

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

The InChIKey is PGRPTZDGAGRHFV-OBGWFSINSA-N. The full InChI is InChI=1S/C31H34F2N2O4S/c1-4-6-9-21(39-5-2)12-11-19-8-7-10-23-22(19)13-14-27-28(23)34-31(40-27)35-29(36)20-16-25(32)24(26(33)17-20)15-18(3)30(37)38/h7-8,10,15-17,21H,4-6,9,11-14H2,1-3H3,(H,37,38)(H,34,35,36)/b18-15+.

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

(E)-3-[4-[[6-(3-ethoxyheptyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 568.69 g/mol, XLogP of 7.45, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[6-(3-ethoxyheptyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 87683172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).