[2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone

C32H8F8N4O4S2 — CID 169314168

IUPAC[2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone
SMILESO=C(c1cnc(-c2nc3cc4cc5oc(-c6ncc(C(=O)c7cc(F)c(F)c(F)c7F)s6)nc5cc4cc3o2)s1)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C32H8F8N4O4S2/c33-13-5-11(21(35)25(39)23(13)37)27(45)19-7-41-31(49-19)29-43-15-1-9-3-18-16(2-10(9)4-17(15)47-29)44-30(48-18)32-42-8-20(50-32)28(46)12-6-14(34)24(38)26(40)22(12)36/h1-8H
InChIKeyMMRXQJVAXFDDNA-UHFFFAOYSA-N
MW728.56 g/mol
LogP8.94
Rot. Bonds6

About [2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone

[2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone (PubChem CID 169314168) has the molecular formula C32H8F8N4O4S2 and a molecular weight of 728.56 g/mol. Its IUPAC name is [2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone.

Molecular Properties

Compound Name[2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone
PubChem CID169314168
Molecular FormulaC32H8F8N4O4S2
Molecular Weight728.56 g/mol
Exact Mass727.99
IUPAC Name[2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone
SMILESO=C(c1cnc(-c2nc3cc4cc5oc(-c6ncc(C(=O)c7cc(F)c(F)c(F)c7F)s6)nc5cc4cc3o2)s1)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C32H8F8N4O4S2/c33-13-5-11(21(35)25(39)23(13)37)27(45)19-7-41-31(49-19)29-43-15-1-9-3-18-16(2-10(9)4-17(15)47-29)44-30(48-18)32-42-8-20(50-32)28(46)12-6-14(34)24(38)26(40)22(12)36/h1-8H
InChIKeyMMRXQJVAXFDDNA-UHFFFAOYSA-N
XLogP8.94
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.56
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone?
The IUPAC name of [2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone (CID 169314168) is [2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone.
What is the SMILES notation for [2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone?
The canonical SMILES for [2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone is O=C(c1cnc(-c2nc3cc4cc5oc(-c6ncc(C(=O)c7cc(F)c(F)c(F)c7F)s6)nc5cc4cc3o2)s1)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of [2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone?
The InChIKey is MMRXQJVAXFDDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H8F8N4O4S2/c33-13-5-11(21(35)25(39)23(13)37)27(45)19-7-41-31(49-19)29-43-15-1-9-3-18-16(2-10(9)4-17(15)47-29)44-30(48-18)32-42-8-20(50-32)28(46)12-6-14(34)24(38)26(40)22(12)36/h1-8H.
What are the key properties of [2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone?
[2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone has a molecular weight of 728.56 g/mol, XLogP of 8.94, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[5-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone is sourced from PubChem (CID 169314168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).