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

C32H12F2N6O2S4 — CID 169314092

IUPAC2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc2sc(-c3ncc(-c4nc5cc6cc7oc(-c8cnc(-c9nc%10cc(F)ccc%10s9)s8)nc7cc6cc5o4)s3)nc2c1
InChIInChI=1S/C32H12F2N6O2S4/c33-15-1-3-23-19(9-15)39-31(43-23)29-35-11-25(45-29)27-37-17-5-13-8-22-18(6-14(13)7-21(17)41-27)38-28(42-22)26-12-36-30(46-26)32-40-20-10-16(34)2-4-24(20)44-32/h1-12H
InChIKeyKOMZDHIFBOFECD-UHFFFAOYSA-N
MW678.75 g/mol
LogP10.20
Rot. Bonds4

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

2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314092) has the molecular formula C32H12F2N6O2S4 and a molecular weight of 678.75 g/mol. Its IUPAC name is 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314092
Molecular FormulaC32H12F2N6O2S4
Molecular Weight678.75 g/mol
Exact Mass677.99
IUPAC Name2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc2sc(-c3ncc(-c4nc5cc6cc7oc(-c8cnc(-c9nc%10cc(F)ccc%10s9)s8)nc7cc6cc5o4)s3)nc2c1
InChIInChI=1S/C32H12F2N6O2S4/c33-15-1-3-23-19(9-15)39-31(43-23)29-35-11-25(45-29)27-37-17-5-13-8-22-18(6-14(13)7-21(17)41-27)38-28(42-22)26-12-36-30(46-26)32-40-20-10-16(34)2-4-24(20)44-32/h1-12H
InChIKeyKOMZDHIFBOFECD-UHFFFAOYSA-N
XLogP10.20
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314092) is 2,7-bis[2-(5-fluoro-1,3-benzothiazol-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-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1ccc2sc(-c3ncc(-c4nc5cc6cc7oc(-c8cnc(-c9nc%10cc(F)ccc%10s9)s8)nc7cc6cc5o4)s3)nc2c1.
What is the InChIKey of 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is KOMZDHIFBOFECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12F2N6O2S4/c33-15-1-3-23-19(9-15)39-31(43-23)29-35-11-25(45-29)27-37-17-5-13-8-22-18(6-14(13)7-21(17)41-27)38-28(42-22)26-12-36-30(46-26)32-40-20-10-16(34)2-4-24(20)44-32/h1-12H.
What are the key properties of 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 678.75 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).