2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole

C48H32N2O2S2 — CID 59815273

IUPAC2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole
SMILESCOc1ccc2cc(-c3ccc(-c4nc5ccccc5s4)cc3)ccc2c1-c1c(OC)ccc2cc(-c3ccc(-c4nc5ccccc5s4)cc3)ccc12
InChIInChI=1S/C48H32N2O2S2/c1-51-41-25-21-35-27-33(29-11-15-31(16-12-29)47-49-39-7-3-5-9-43(39)53-47)19-23-37(35)45(41)46-38-24-20-34(28-36(38)22-26-42(46)52-2)30-13-17-32(18-14-30)48-50-40-8-4-6-10-44(40)54-48/h3-28H,1-2H3
InChIKeyDPBQQHNACXHVGC-UHFFFAOYSA-N
MW732.93 g/mol
LogP13.56
Rot. Bonds7

About 2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole

2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole (PubChem CID 59815273) has the molecular formula C48H32N2O2S2 and a molecular weight of 732.93 g/mol. Its IUPAC name is 2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole
PubChem CID59815273
Molecular FormulaC48H32N2O2S2
Molecular Weight732.93 g/mol
Exact Mass732.19
IUPAC Name2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole
SMILESCOc1ccc2cc(-c3ccc(-c4nc5ccccc5s4)cc3)ccc2c1-c1c(OC)ccc2cc(-c3ccc(-c4nc5ccccc5s4)cc3)ccc12
InChIInChI=1S/C48H32N2O2S2/c1-51-41-25-21-35-27-33(29-11-15-31(16-12-29)47-49-39-7-3-5-9-43(39)53-47)19-23-37(35)45(41)46-38-24-20-34(28-36(38)22-26-42(46)52-2)30-13-17-32(18-14-30)48-50-40-8-4-6-10-44(40)54-48/h3-28H,1-2H3
InChIKeyDPBQQHNACXHVGC-UHFFFAOYSA-N
XLogP13.56
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole (CID 59815273) is 2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole is COc1ccc2cc(-c3ccc(-c4nc5ccccc5s4)cc3)ccc2c1-c1c(OC)ccc2cc(-c3ccc(-c4nc5ccccc5s4)cc3)ccc12.
What is the InChIKey of 2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole?
The InChIKey is DPBQQHNACXHVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2O2S2/c1-51-41-25-21-35-27-33(29-11-15-31(16-12-29)47-49-39-7-3-5-9-43(39)53-47)19-23-37(35)45(41)46-38-24-20-34(28-36(38)22-26-42(46)52-2)30-13-17-32(18-14-30)48-50-40-8-4-6-10-44(40)54-48/h3-28H,1-2H3.
What are the key properties of 2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole?
2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole has a molecular weight of 732.93 g/mol, XLogP of 13.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[6-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 59815273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).