propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C21H15F5N2O3S2 — CID 88938193

About propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate

propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 88938193) has the molecular formula C21H15F5N2O3S2 and a molecular weight of 502.49 g/mol. Its IUPAC name is propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
• PubChem CID: 88938193
• Molecular Formula: C21H15F5N2O3S2
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.04
• IUPAC Name: propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
• SMILES: CCCOC(=O)C1CSC(c2nc3ccc(OCc4c(F)c(F)c(F)c(F)c4F)cc3s2)=N1
• InChI: InChI=1S/C21H15F5N2O3S2/c1-2-5-30-21(29)12-8-32-19(28-12)20-27-11-4-3-9(6-13(11)33-20)31-7-10-14(22)16(24)18(26)17(25)15(10)23/h3-4,6,12H,2,5,7-8H2,1H3
• InChIKey: OJBIHUHMPBCESL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 60.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate?

The IUPAC name of propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 88938193) is propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

What is the SMILES notation for propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate?

The canonical SMILES for propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate is CCCOC(=O)C1CSC(c2nc3ccc(OCc4c(F)c(F)c(F)c(F)c4F)cc3s2)=N1.

What is the InChIKey of propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate?

The InChIKey is OJBIHUHMPBCESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N2O3S2/c1-2-5-30-21(29)12-8-32-19(28-12)20-27-11-4-3-9(6-13(11)33-20)31-7-10-14(22)16(24)18(26)17(25)15(10)23/h3-4,6,12H,2,5,7-8H2,1H3.

What are the key properties of propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate?

propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 502.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 88938193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).