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

C40H10F10N4O2S4 — CID 169313988

IUPAC[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1ccc2nc(-c3nc4cc5cc6sc(-c7nc8ccc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4s3)sc2c1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C40H10F10N4O2S4/c41-25-23(26(42)30(46)33(49)29(25)45)35(55)11-1-3-15-19(7-11)57-37(51-15)39-53-17-5-13-10-22-18(6-14(13)9-21(17)59-39)54-40(60-22)38-52-16-4-2-12(8-20(16)58-38)36(56)24-27(43)31(47)34(50)32(48)28(24)44/h1-10H
InChIKeyRAQPFCRENJSPNJ-UHFFFAOYSA-N
MW896.79 g/mol
LogP12.47
Rot. Bonds6

About [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 169313988) has the molecular formula C40H10F10N4O2S4 and a molecular weight of 896.79 g/mol. Its IUPAC name is [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID169313988
Molecular FormulaC40H10F10N4O2S4
Molecular Weight896.79 g/mol
Exact Mass895.95
IUPAC Name[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1ccc2nc(-c3nc4cc5cc6sc(-c7nc8ccc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4s3)sc2c1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C40H10F10N4O2S4/c41-25-23(26(42)30(46)33(49)29(25)45)35(55)11-1-3-15-19(7-11)57-37(51-15)39-53-17-5-13-10-22-18(6-14(13)9-21(17)59-39)54-40(60-22)38-52-16-4-2-12(8-20(16)58-38)36(56)24-27(43)31(47)34(50)32(48)28(24)44/h1-10H
InChIKeyRAQPFCRENJSPNJ-UHFFFAOYSA-N
XLogP12.47
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.79
LogP ≤ 512.47
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-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 169313988) is [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1,3-benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-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]benzothiazolo[6,5-f][1,3]benzothiazol-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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1ccc2nc(-c3nc4cc5cc6sc(-c7nc8ccc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4s3)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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is RAQPFCRENJSPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H10F10N4O2S4/c41-25-23(26(42)30(46)33(49)29(25)45)35(55)11-1-3-15-19(7-11)57-37(51-15)39-53-17-5-13-10-22-18(6-14(13)9-21(17)59-39)54-40(60-22)38-52-16-4-2-12(8-20(16)58-38)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]benzothiazolo[6,5-f][1,3]benzothiazol-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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 896.79 g/mol, XLogP of 12.47, 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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-benzothiazol-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 169313988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).