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

C32H10F6N4O2S4 — CID 169314076

IUPAC[2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1cnc(-c2nc3cc4cc5sc(-c6ncc(C(=O)c7ccc(F)c(F)c7F)s6)nc5cc4cc3s2)s1)c1ccc(F)c(F)c1F
InChIInChI=1S/C32H10F6N4O2S4/c33-15-3-1-13(23(35)25(15)37)27(43)21-9-39-29(47-21)31-41-17-5-11-8-20-18(6-12(11)7-19(17)45-31)42-32(46-20)30-40-10-22(48-30)28(44)14-2-4-16(34)26(38)24(14)36/h1-10H
InChIKeyXNUSEBQDWLVGAW-UHFFFAOYSA-N
MW724.71 g/mol
LogP9.60
Rot. Bonds6

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

[2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 169314076) has the molecular formula C32H10F6N4O2S4 and a molecular weight of 724.71 g/mol. Its IUPAC name is [2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID169314076
Molecular FormulaC32H10F6N4O2S4
Molecular Weight724.71 g/mol
Exact Mass723.96
IUPAC Name[2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1cnc(-c2nc3cc4cc5sc(-c6ncc(C(=O)c7ccc(F)c(F)c7F)s6)nc5cc4cc3s2)s1)c1ccc(F)c(F)c1F
InChIInChI=1S/C32H10F6N4O2S4/c33-15-3-1-13(23(35)25(15)37)27(43)21-9-39-29(47-21)31-41-17-5-11-8-20-18(6-12(11)7-19(17)45-31)42-32(46-20)30-40-10-22(48-30)28(44)14-2-4-16(34)26(38)24(14)36/h1-10H
InChIKeyXNUSEBQDWLVGAW-UHFFFAOYSA-N
XLogP9.60
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.71
LogP ≤ 59.60
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 [2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone (CID 169314076) is [2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1cnc(-c2nc3cc4cc5sc(-c6ncc(C(=O)c7ccc(F)c(F)c7F)s6)nc5cc4cc3s2)s1)c1ccc(F)c(F)c1F.
What is the InChIKey of [2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is XNUSEBQDWLVGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H10F6N4O2S4/c33-15-3-1-13(23(35)25(15)37)27(43)21-9-39-29(47-21)31-41-17-5-11-8-20-18(6-12(11)7-19(17)45-31)42-32(46-20)30-40-10-22(48-30)28(44)14-2-4-16(34)26(38)24(14)36/h1-10H.
What are the key properties of [2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone?
[2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 724.71 g/mol, XLogP of 9.60, 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-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 169314076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).