2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

C34H14F2N4O4S2 — CID 169314214

IUPAC2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc2cc(-c3ncc(-c4nc5cc6cc7oc(-c8cnc(-c9cc%10ccc(F)cc%10o9)s8)nc7cc6cc5o4)s3)oc2c1
InChIInChI=1S/C34H14F2N4O4S2/c35-19-3-1-15-7-27(41-23(15)11-19)33-37-13-29(45-33)31-39-21-5-17-10-26-22(6-18(17)9-25(21)43-31)40-32(44-26)30-14-38-34(46-30)28-8-16-2-4-20(36)12-24(16)42-28/h1-14H
InChIKeySHHBBYIBFMAIFD-UHFFFAOYSA-N
MW644.64 g/mol
LogP10.47
Rot. Bonds4

About 2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314214) has the molecular formula C34H14F2N4O4S2 and a molecular weight of 644.64 g/mol. Its IUPAC name is 2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314214
Molecular FormulaC34H14F2N4O4S2
Molecular Weight644.64 g/mol
Exact Mass644.04
IUPAC Name2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc2cc(-c3ncc(-c4nc5cc6cc7oc(-c8cnc(-c9cc%10ccc(F)cc%10o9)s8)nc7cc6cc5o4)s3)oc2c1
InChIInChI=1S/C34H14F2N4O4S2/c35-19-3-1-15-7-27(41-23(15)11-19)33-37-13-29(45-33)31-39-21-5-17-10-26-22(6-18(17)9-25(21)43-31)40-32(44-26)30-14-38-34(46-30)28-8-16-2-4-20(36)12-24(16)42-28/h1-14H
InChIKeySHHBBYIBFMAIFD-UHFFFAOYSA-N
XLogP10.47
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.64
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314214) is 2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1ccc2cc(-c3ncc(-c4nc5cc6cc7oc(-c8cnc(-c9cc%10ccc(F)cc%10o9)s8)nc7cc6cc5o4)s3)oc2c1.
What is the InChIKey of 2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is SHHBBYIBFMAIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14F2N4O4S2/c35-19-3-1-15-7-27(41-23(15)11-19)33-37-13-29(45-33)31-39-21-5-17-10-26-22(6-18(17)9-25(21)43-31)40-32(44-26)30-14-38-34(46-30)28-8-16-2-4-20(36)12-24(16)42-28/h1-14H.
What are the key properties of 2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 644.64 g/mol, XLogP of 10.47, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(6-fluoro-1-benzofuran-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).