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

C32H8F8N4O2S4 — CID 169314022

IUPAC[5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone
SMILESO=C(c1ncc(-c2nc3cc4cc5sc(-c6cnc(C(=O)c7cc(F)c(F)c(F)c7F)s6)nc5cc4cc3s2)s1)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C32H8F8N4O2S4/c33-13-5-11(21(35)25(39)23(13)37)27(45)31-41-7-19(49-31)29-43-15-1-9-3-18-16(2-10(9)4-17(15)47-29)44-30(48-18)20-8-42-32(50-20)28(46)12-6-14(34)24(38)26(40)22(12)36/h1-8H
InChIKeyRVBMJLVFMKVOPI-UHFFFAOYSA-N
MW760.69 g/mol
LogP9.88
Rot. Bonds6

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

[5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone (PubChem CID 169314022) has the molecular formula C32H8F8N4O2S4 and a molecular weight of 760.69 g/mol. Its IUPAC name is [5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone.

Molecular Properties

Compound Name[5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone
PubChem CID169314022
Molecular FormulaC32H8F8N4O2S4
Molecular Weight760.69 g/mol
Exact Mass759.94
IUPAC Name[5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone
SMILESO=C(c1ncc(-c2nc3cc4cc5sc(-c6cnc(C(=O)c7cc(F)c(F)c(F)c7F)s6)nc5cc4cc3s2)s1)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C32H8F8N4O2S4/c33-13-5-11(21(35)25(39)23(13)37)27(45)31-41-7-19(49-31)29-43-15-1-9-3-18-16(2-10(9)4-17(15)47-29)44-30(48-18)20-8-42-32(50-20)28(46)12-6-14(34)24(38)26(40)22(12)36/h1-8H
InChIKeyRVBMJLVFMKVOPI-UHFFFAOYSA-N
XLogP9.88
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.69
LogP ≤ 59.88
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 [5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone?
The IUPAC name of [5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone (CID 169314022) is [5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone.
What is the SMILES notation for [5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone?
The canonical SMILES for [5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone is O=C(c1ncc(-c2nc3cc4cc5sc(-c6cnc(C(=O)c7cc(F)c(F)c(F)c7F)s6)nc5cc4cc3s2)s1)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of [5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone?
The InChIKey is RVBMJLVFMKVOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H8F8N4O2S4/c33-13-5-11(21(35)25(39)23(13)37)27(45)31-41-7-19(49-31)29-43-15-1-9-3-18-16(2-10(9)4-17(15)47-29)44-30(48-18)20-8-42-32(50-20)28(46)12-6-14(34)24(38)26(40)22(12)36/h1-8H.
What are the key properties of [5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone?
[5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone has a molecular weight of 760.69 g/mol, XLogP of 9.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-[2-(2,3,4,5-tetrafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone is sourced from PubChem (CID 169314022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).