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

C28H24F2N2O3S — CID 23119142

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

(E)-3-[4-[[6-(3,3-dimethylbut-1-ynyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid (PubChem CID 23119142) has the molecular formula C28H24F2N2O3S and a molecular weight of 506.57 g/mol. Its IUPAC name is (E)-3-[4-[[6-(3,3-dimethylbut-1-ynyl)-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-(3,3-dimethylbut-1-ynyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119142
• Molecular Formula: C28H24F2N2O3S
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.15
• IUPAC Name: (E)-3-[4-[[6-(3,3-dimethylbut-1-ynyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
• SMILES: C/C(=C\c1c(F)cc(C(=O)Nc2nc3c(s2)CCc2c(C#CC(C)(C)C)cccc2-3)cc1F)C(=O)O
• InChI: InChI=1S/C28H24F2N2O3S/c1-15(26(34)35)12-20-21(29)13-17(14-22(20)30)25(33)32-27-31-24-19-7-5-6-16(10-11-28(2,3)4)18(19)8-9-23(24)36-27/h5-7,12-14H,8-9H2,1-4H3,(H,34,35)(H,31,32,33)/b15-12+
• InChIKey: ONPPZWYMWATKHX-NTCAYCPXSA-N
• XLogP: 6.32
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-(3,3-dimethylbut-1-ynyl)-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-(3,3-dimethylbut-1-ynyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid (CID 23119142) is (E)-3-[4-[[6-(3,3-dimethylbut-1-ynyl)-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-(3,3-dimethylbut-1-ynyl)-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-(3,3-dimethylbut-1-ynyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(F)cc(C(=O)Nc2nc3c(s2)CCc2c(C#CC(C)(C)C)cccc2-3)cc1F)C(=O)O.

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

The InChIKey is ONPPZWYMWATKHX-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H24F2N2O3S/c1-15(26(34)35)12-20-21(29)13-17(14-22(20)30)25(33)32-27-31-24-19-7-5-6-16(10-11-28(2,3)4)18(19)8-9-23(24)36-27/h5-7,12-14H,8-9H2,1-4H3,(H,34,35)(H,31,32,33)/b15-12+.

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

(E)-3-[4-[[6-(3,3-dimethylbut-1-ynyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 506.57 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[6-(3,3-dimethylbut-1-ynyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).