2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

C34H10F6N4O2S4 — CID 169314089

IUPAC2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc2sc(-c3sc(-c4nc5cc6cc7oc(-c8sc(-c9nc%10cc(F)ccc%10s9)c(F)c8F)nc7cc6cc5o4)c(F)c3F)nc2c1
InChIInChI=1S/C34H10F6N4O2S4/c35-13-1-3-21-17(9-13)43-33(47-21)29-25(39)23(37)27(49-29)31-41-15-5-11-8-20-16(6-12(11)7-19(15)45-31)42-32(46-20)28-24(38)26(40)30(50-28)34-44-18-10-14(36)2-4-22(18)48-34/h1-10H
InChIKeyFXBJQIAIJNBXRD-UHFFFAOYSA-N
MW748.74 g/mol
LogP11.97
Rot. Bonds4

About 2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314089) has the molecular formula C34H10F6N4O2S4 and a molecular weight of 748.74 g/mol. Its IUPAC name is 2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314089
Molecular FormulaC34H10F6N4O2S4
Molecular Weight748.74 g/mol
Exact Mass747.96
IUPAC Name2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc2sc(-c3sc(-c4nc5cc6cc7oc(-c8sc(-c9nc%10cc(F)ccc%10s9)c(F)c8F)nc7cc6cc5o4)c(F)c3F)nc2c1
InChIInChI=1S/C34H10F6N4O2S4/c35-13-1-3-21-17(9-13)43-33(47-21)29-25(39)23(37)27(49-29)31-41-15-5-11-8-20-16(6-12(11)7-19(15)45-31)42-32(46-20)28-24(38)26(40)30(50-28)34-44-18-10-14(36)2-4-22(18)48-34/h1-10H
InChIKeyFXBJQIAIJNBXRD-UHFFFAOYSA-N
XLogP11.97
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.74
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314089) is 2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1ccc2sc(-c3sc(-c4nc5cc6cc7oc(-c8sc(-c9nc%10cc(F)ccc%10s9)c(F)c8F)nc7cc6cc5o4)c(F)c3F)nc2c1.
What is the InChIKey of 2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is FXBJQIAIJNBXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10F6N4O2S4/c35-13-1-3-21-17(9-13)43-33(47-21)29-25(39)23(37)27(49-29)31-41-15-5-11-8-20-16(6-12(11)7-19(15)45-31)42-32(46-20)28-24(38)26(40)30(50-28)34-44-18-10-14(36)2-4-22(18)48-34/h1-10H.
What are the key properties of 2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 748.74 g/mol, XLogP of 11.97, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[3,4-difluoro-5-(5-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).