3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

C48H26N4O2S4 — CID 135854997

IUPAC3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
SMILESOc1c(-c2nc3ccccc3s2)cc2cc(-c3nc4ccccc4s3)ccc2c1-c1c(O)c(-c2nc3ccccc3s2)cc2cc(-c3nc4ccccc4s3)ccc12
InChIInChI=1S/C48H26N4O2S4/c53-43-31(47-51-35-11-3-7-15-39(35)57-47)23-27-21-25(45-49-33-9-1-5-13-37(33)55-45)17-19-29(27)41(43)42-30-20-18-26(46-50-34-10-2-6-14-38(34)56-46)22-28(30)24-32(44(42)54)48-52-36-12-4-8-16-40(36)58-48/h1-24,53-54H
InChIKeyWRPVAFXWQCLRRR-UHFFFAOYSA-N
MW819.03 g/mol
LogP14.18
Rot. Bonds5

About 3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol (PubChem CID 135854997) has the molecular formula C48H26N4O2S4 and a molecular weight of 819.03 g/mol. Its IUPAC name is 3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol.

Molecular Properties

Compound Name3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
PubChem CID135854997
Molecular FormulaC48H26N4O2S4
Molecular Weight819.03 g/mol
Exact Mass818.09
IUPAC Name3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
SMILESOc1c(-c2nc3ccccc3s2)cc2cc(-c3nc4ccccc4s3)ccc2c1-c1c(O)c(-c2nc3ccccc3s2)cc2cc(-c3nc4ccccc4s3)ccc12
InChIInChI=1S/C48H26N4O2S4/c53-43-31(47-51-35-11-3-7-15-39(35)57-47)23-27-21-25(45-49-33-9-1-5-13-37(33)55-45)17-19-29(27)41(43)42-30-20-18-26(46-50-34-10-2-6-14-38(34)56-46)22-28(30)24-32(44(42)54)48-52-36-12-4-8-16-40(36)58-48/h1-24,53-54H
InChIKeyWRPVAFXWQCLRRR-UHFFFAOYSA-N
XLogP14.18
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.03
LogP ≤ 514.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Benzothiazolyl-beta-naphthol
CID 242058
2-(1,3-Benzothiazol-2(3H)-ylidene)naphthalen-1(2H)-one
CID 136055201
2,5-Bis(benzo[d]thiazol-2-ylmethyl)benzene-1,4-diol
CID 4074217
2-(6-Methylbenzo[d]thiazol-2-yl)naphthalen-1-ol
CID 136074721
2-Naphthalenol, 3-(2-benzothiazolyl)-
CID 135590436
6-(2-Benzothiazolyl)-2-naphthalenol
CID 136069951
2,5-Bis(benzo[d]thiazol-2-yl)phenol
CID 136449466
6-(2-(Benzothiazol-2-yl)vinyl)naphthalen-2-ol
CID 141742609
2-[5-[2-[2-[2,5-Dihydroxy-4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-1,3-benzothiazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzothiazol-2-yl]-5-methylbenzene-1,4-diol
CID 135997149
2-[6-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol
CID 135997153
2-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol
CID 159004696
2,6-Bis(1,3-benzothiazol-2-yl)phenol
CID 136706271

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
The IUPAC name of 3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol (CID 135854997) is 3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol.
What is the SMILES notation for 3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
The canonical SMILES for 3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol is Oc1c(-c2nc3ccccc3s2)cc2cc(-c3nc4ccccc4s3)ccc2c1-c1c(O)c(-c2nc3ccccc3s2)cc2cc(-c3nc4ccccc4s3)ccc12.
What is the InChIKey of 3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
The InChIKey is WRPVAFXWQCLRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N4O2S4/c53-43-31(47-51-35-11-3-7-15-39(35)57-47)23-27-21-25(45-49-33-9-1-5-13-37(33)55-45)17-19-29(27)41(43)42-30-20-18-26(46-50-34-10-2-6-14-38(34)56-46)22-28(30)24-32(44(42)54)48-52-36-12-4-8-16-40(36)58-48/h1-24,53-54H.
What are the key properties of 3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol has a molecular weight of 819.03 g/mol, XLogP of 14.18, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(1,3-benzothiazol-2-yl)-1-[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol is sourced from PubChem (CID 135854997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).