7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole

C28H14N4O2S2 — CID 90843523

IUPAC7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole
SMILESc1ccc2sc(-c3nc4c(-c5cccc6nc(-c7ccc8ncoc8c7)oc56)cccc4s3)nc2c1
InChIInChI=1S/C28H14N4O2S2/c1-2-9-22-19(7-1)31-27(35-22)28-32-24-16(5-4-10-23(24)36-28)17-6-3-8-20-25(17)34-26(30-20)15-11-12-18-21(13-15)33-14-29-18/h1-14H
InChIKeyOLCZLLXVXPANRL-UHFFFAOYSA-N
MW502.58 g/mol
LogP8.19
Rot. Bonds3

About 7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole

7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole (PubChem CID 90843523) has the molecular formula C28H14N4O2S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole
PubChem CID90843523
Molecular FormulaC28H14N4O2S2
Molecular Weight502.58 g/mol
Exact Mass502.06
IUPAC Name7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole
SMILESc1ccc2sc(-c3nc4c(-c5cccc6nc(-c7ccc8ncoc8c7)oc56)cccc4s3)nc2c1
InChIInChI=1S/C28H14N4O2S2/c1-2-9-22-19(7-1)31-27(35-22)28-32-24-16(5-4-10-23(24)36-28)17-6-3-8-20-25(17)34-26(30-20)15-11-12-18-21(13-15)33-14-29-18/h1-14H
InChIKeyOLCZLLXVXPANRL-UHFFFAOYSA-N
XLogP8.19
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-Benzothiazol-6-yl)-1,3-benzoxazole
CID 21959451
2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione
CID 158905998
6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine
CID 169040078
2,7-Bis[4-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazol-5-yl]phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169313990
7-[5-(6-Fluoro-1,3-benzothiazol-2-yl)furan-2-yl]-2-[5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzoxazole
CID 169314027
2,7-Bis[4-fluoro-5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314037
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
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
2,7-Bis[5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314143
[5-[7-[2-(2,3,4,5,6-Pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 169314146
[2-[7-[5-(2,3,4,5-Tetrafluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 169314168
2,7-Bis[3,4-difluoro-5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314241

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole?
The IUPAC name of 7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole (CID 90843523) is 7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole.
What is the SMILES notation for 7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole?
The canonical SMILES for 7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole is c1ccc2sc(-c3nc4c(-c5cccc6nc(-c7ccc8ncoc8c7)oc56)cccc4s3)nc2c1.
What is the InChIKey of 7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole?
The InChIKey is OLCZLLXVXPANRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N4O2S2/c1-2-9-22-19(7-1)31-27(35-22)28-32-24-16(5-4-10-23(24)36-28)17-6-3-8-20-25(17)34-26(30-20)15-11-12-18-21(13-15)33-14-29-18/h1-14H.
What are the key properties of 7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole?
7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole has a molecular weight of 502.58 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-4-yl]-2-(1,3-benzoxazol-6-yl)-1,3-benzoxazole is sourced from PubChem (CID 90843523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).