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

C32H10F6N4O4S2 — CID 169314114

IUPAC[5-[7-[2-(2,3,4-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ncc(-c2nc3cc4cc5oc(-c6cnc(C(=O)c7ccc(F)c(F)c7F)s6)nc5cc4cc3o2)s1)c1ccc(F)c(F)c1F
InChIInChI=1S/C32H10F6N4O4S2/c33-15-3-1-13(23(35)25(15)37)27(43)31-39-9-21(47-31)29-41-17-5-11-8-20-18(6-12(11)7-19(17)45-29)42-30(46-20)22-10-40-32(48-22)28(44)14-2-4-16(34)26(38)24(14)36/h1-10H
InChIKeyYUEMNWZLCMYUKU-UHFFFAOYSA-N
MW692.58 g/mol
LogP8.67
Rot. Bonds6

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

[5-[7-[2-(2,3,4-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 169314114) has the molecular formula C32H10F6N4O4S2 and a molecular weight of 692.58 g/mol. Its IUPAC name is [5-[7-[2-(2,3,4-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[5-[7-[2-(2,3,4-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID169314114
Molecular FormulaC32H10F6N4O4S2
Molecular Weight692.58 g/mol
Exact Mass692.00
IUPAC Name[5-[7-[2-(2,3,4-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ncc(-c2nc3cc4cc5oc(-c6cnc(C(=O)c7ccc(F)c(F)c7F)s6)nc5cc4cc3o2)s1)c1ccc(F)c(F)c1F
InChIInChI=1S/C32H10F6N4O4S2/c33-15-3-1-13(23(35)25(15)37)27(43)31-39-9-21(47-31)29-41-17-5-11-8-20-18(6-12(11)7-19(17)45-29)42-30(46-20)22-10-40-32(48-22)28(44)14-2-4-16(34)26(38)24(14)36/h1-10H
InChIKeyYUEMNWZLCMYUKU-UHFFFAOYSA-N
XLogP8.67
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.58
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [5-[7-[2-(2,3,4-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone (CID 169314114) is [5-[7-[2-(2,3,4-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [5-[7-[2-(2,3,4-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [5-[7-[2-(2,3,4-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1ncc(-c2nc3cc4cc5oc(-c6cnc(C(=O)c7ccc(F)c(F)c7F)s6)nc5cc4cc3o2)s1)c1ccc(F)c(F)c1F.
What is the InChIKey of [5-[7-[2-(2,3,4-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is YUEMNWZLCMYUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H10F6N4O4S2/c33-15-3-1-13(23(35)25(15)37)27(43)31-39-9-21(47-31)29-41-17-5-11-8-20-18(6-12(11)7-19(17)45-29)42-30(46-20)22-10-40-32(48-22)28(44)14-2-4-16(34)26(38)24(14)36/h1-10H.
What are the key properties of [5-[7-[2-(2,3,4-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone?
[5-[7-[2-(2,3,4-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 692.58 g/mol, XLogP of 8.67, 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-trifluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 169314114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).