[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C40H10F10N4O4S2 — CID 169314295

About [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 169314295) has the molecular formula C40H10F10N4O4S2 and a molecular weight of 864.66 g/mol. Its IUPAC name is [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

• Compound Name: [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
• PubChem CID: 169314295
• Molecular Formula: C40H10F10N4O4S2
• Molecular Weight: 864.66 g/mol
• Exact Mass: 864.00
• IUPAC Name: [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
• SMILES: O=C(c1ccc2nc(-c3nc4cc5cc6oc(-c7nc8ccc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4o3)sc2c1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C40H10F10N4O4S2/c41-25-23(26(42)30(46)33(49)29(25)45)35(55)11-1-3-15-21(9-11)59-39(53-15)37-51-17-5-13-8-20-18(6-14(13)7-19(17)57-37)52-38(58-20)40-54-16-4-2-12(10-22(16)60-40)36(56)24-27(43)31(47)34(50)32(48)28(24)44/h1-10H
• InChIKey: LWRFCVWFEIMUHQ-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 111.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.66
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The IUPAC name of [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 169314295) is [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

What is the SMILES notation for [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The canonical SMILES for [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1ccc2nc(-c3nc4cc5cc6oc(-c7nc8ccc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4o3)sc2c1)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The InChIKey is LWRFCVWFEIMUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H10F10N4O4S2/c41-25-23(26(42)30(46)33(49)29(25)45)35(55)11-1-3-15-21(9-11)59-39(53-15)37-51-17-5-13-8-20-18(6-14(13)7-19(17)57-37)52-38(58-20)40-54-16-4-2-12(10-22(16)60-40)36(56)24-27(43)31(47)34(50)32(48)28(24)44/h1-10H.

What are the key properties of [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 864.66 g/mol, XLogP of 11.53, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 169314295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).