7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

C37H9F10N5O2S4 — CID 169314053

IUPAC7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1c(F)c(F)c(-c2ncc(-c3ccc(-c4nc5cc6cc7oc(-c8cnc(-c9cnc(-c%10c(F)c(F)c(F)c(F)c%10F)s9)s8)nc7cc6cc5o4)s3)s2)c(F)c1F
InChIInChI=1S/C37H9F10N5O2S4/c38-23-21(24(39)28(43)31(46)27(23)42)36-49-7-18(56-36)16-1-2-17(55-16)33-51-12-3-10-6-15-13(4-11(10)5-14(12)53-33)52-34(54-15)19-8-48-35(57-19)20-9-50-37(58-20)22-25(40)29(44)32(47)30(45)26(22)41/h1-9H
InChIKeyZIHQROWRPYLIJC-UHFFFAOYSA-N
MW873.76 g/mol
LogP12.95
Rot. Bonds6

About 7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314053) has the molecular formula C37H9F10N5O2S4 and a molecular weight of 873.76 g/mol. Its IUPAC name is 7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314053
Molecular FormulaC37H9F10N5O2S4
Molecular Weight873.76 g/mol
Exact Mass872.95
IUPAC Name7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1c(F)c(F)c(-c2ncc(-c3ccc(-c4nc5cc6cc7oc(-c8cnc(-c9cnc(-c%10c(F)c(F)c(F)c(F)c%10F)s9)s8)nc7cc6cc5o4)s3)s2)c(F)c1F
InChIInChI=1S/C37H9F10N5O2S4/c38-23-21(24(39)28(43)31(46)27(23)42)36-49-7-18(56-36)16-1-2-17(55-16)33-51-12-3-10-6-15-13(4-11(10)5-14(12)53-33)52-34(54-15)19-8-48-35(57-19)20-9-50-37(58-20)22-25(40)29(44)32(47)30(45)26(22)41/h1-9H
InChIKeyZIHQROWRPYLIJC-UHFFFAOYSA-N
XLogP12.95
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.76
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314053) is 7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1c(F)c(F)c(-c2ncc(-c3ccc(-c4nc5cc6cc7oc(-c8cnc(-c9cnc(-c%10c(F)c(F)c(F)c(F)c%10F)s9)s8)nc7cc6cc5o4)s3)s2)c(F)c1F.
What is the InChIKey of 7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is ZIHQROWRPYLIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H9F10N5O2S4/c38-23-21(24(39)28(43)31(46)27(23)42)36-49-7-18(56-36)16-1-2-17(55-16)33-51-12-3-10-6-15-13(4-11(10)5-14(12)53-33)52-34(54-15)19-8-48-35(57-19)20-9-50-37(58-20)22-25(40)29(44)32(47)30(45)26(22)41/h1-9H.
What are the key properties of 7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 873.76 g/mol, XLogP of 12.95, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]-1,3-thiazol-5-yl]-2-[5-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).