5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole

C80H42N8O4S4 — CID 123472963

IUPAC5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3cc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6cc(-c7ccc8nc(-c9cc(-c%10cc(-c%11nc%12ccccc%12s%11)cc(-c%11nc%12ccccc%12s%11)c%10)cc(-c%10nc%11ccccc%11s%10)c9)sc8c7)ccc6o5)c4)cc(-c4nc5ccccc5o4)c3)nc2c1
InChIInChI=1S/C80H42N8O4S4/c1-7-19-65-57(13-1)81-73(89-65)49-29-45(30-50(37-49)74-82-58-14-2-8-20-66(58)90-74)46-31-51(75-83-59-15-3-9-21-67(59)91-75)38-52(32-46)76-84-64-41-43(26-28-68(64)92-76)44-25-27-63-72(42-44)96-80(88-63)56-36-48(35-55(40-56)79-87-62-18-6-12-24-71(62)95-79)47-33-53(77-85-60-16-4-10-22-69(60)93-77)39-54(34-47)78-86-61-17-5-11-23-70(61)94-78/h1-42H
InChIKeyJCDNDEVALFRTOH-UHFFFAOYSA-N
MW1307.54 g/mol
LogP23.03
Rot. Bonds11

About 5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole

5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole (PubChem CID 123472963) has the molecular formula C80H42N8O4S4 and a molecular weight of 1307.54 g/mol. Its IUPAC name is 5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole
PubChem CID123472963
Molecular FormulaC80H42N8O4S4
Molecular Weight1307.54 g/mol
Exact Mass1306.22
IUPAC Name5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3cc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6cc(-c7ccc8nc(-c9cc(-c%10cc(-c%11nc%12ccccc%12s%11)cc(-c%11nc%12ccccc%12s%11)c%10)cc(-c%10nc%11ccccc%11s%10)c9)sc8c7)ccc6o5)c4)cc(-c4nc5ccccc5o4)c3)nc2c1
InChIInChI=1S/C80H42N8O4S4/c1-7-19-65-57(13-1)81-73(89-65)49-29-45(30-50(37-49)74-82-58-14-2-8-20-66(58)90-74)46-31-51(75-83-59-15-3-9-21-67(59)91-75)38-52(32-46)76-84-64-41-43(26-28-68(64)92-76)44-25-27-63-72(42-44)96-80(88-63)56-36-48(35-55(40-56)79-87-62-18-6-12-24-71(62)95-79)47-33-53(77-85-60-16-4-10-22-69(60)93-77)39-54(34-47)78-86-61-17-5-11-23-70(61)94-78/h1-42H
InChIKeyJCDNDEVALFRTOH-UHFFFAOYSA-N
XLogP23.03
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.54
LogP ≤ 523.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole (CID 123472963) is 5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole is c1ccc2oc(-c3cc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6cc(-c7ccc8nc(-c9cc(-c%10cc(-c%11nc%12ccccc%12s%11)cc(-c%11nc%12ccccc%12s%11)c%10)cc(-c%10nc%11ccccc%11s%10)c9)sc8c7)ccc6o5)c4)cc(-c4nc5ccccc5o4)c3)nc2c1.
What is the InChIKey of 5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is JCDNDEVALFRTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H42N8O4S4/c1-7-19-65-57(13-1)81-73(89-65)49-29-45(30-50(37-49)74-82-58-14-2-8-20-66(58)90-74)46-31-51(75-83-59-15-3-9-21-67(59)91-75)38-52(32-46)76-84-64-41-43(26-28-68(64)92-76)44-25-27-63-72(42-44)96-80(88-63)56-36-48(35-55(40-56)79-87-62-18-6-12-24-71(62)95-79)47-33-53(77-85-60-16-4-10-22-69(60)93-77)39-54(34-47)78-86-61-17-5-11-23-70(61)94-78/h1-42H.
What are the key properties of 5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole?
5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 1307.54 g/mol, XLogP of 23.03, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1,3-benzothiazol-2-yl)-5-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]-1,3-benzothiazol-6-yl]-2-[3-(1,3-benzoxazol-2-yl)-5-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 123472963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).