sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate

C24H13N2NaOS2 — CID 23382135

IUPACsodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate
SMILES[Na+].[O-]c1cc2ccc(-c3nc4ccccc4s3)cc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C24H14N2OS2.Na/c27-20-13-14-9-10-15(23-25-18-5-1-3-7-21(18)28-23)11-16(14)12-17(20)24-26-19-6-2-4-8-22(19)29-24;/h1-13,27H;/q;+1/p-1
InChIKeyOFYQMIQYJGDYIA-UHFFFAOYSA-M
MW432.51 g/mol
LogP3.47
Rot. Bonds2

About sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate

sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate (PubChem CID 23382135) has the molecular formula C24H13N2NaOS2 and a molecular weight of 432.51 g/mol. Its IUPAC name is sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate.

Molecular Properties

Compound Namesodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate
PubChem CID23382135
Molecular FormulaC24H13N2NaOS2
Molecular Weight432.51 g/mol
Exact Mass432.04
IUPAC Namesodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate
SMILES[Na+].[O-]c1cc2ccc(-c3nc4ccccc4s3)cc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C24H14N2OS2.Na/c27-20-13-14-9-10-15(23-25-18-5-1-3-7-21(18)28-23)11-16(14)12-17(20)24-26-19-6-2-4-8-22(19)29-24;/h1-13,27H;/q;+1/p-1
InChIKeyOFYQMIQYJGDYIA-UHFFFAOYSA-M
XLogP3.47
TPSA48.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Bis(2-(2-hydroxyphenyl)benzothiazolate)
CID 21707781
2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
CID 138753339
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
3-(Benzo[D]thiazol-2-YL)-[1,1'-biphenyl]-4-OL
CID 135977741
6-(2-Benzothiazolyl)-2-naphthalenol
CID 136069951
2,5-Bis(benzo[d]thiazol-2-yl)phenol
CID 136449466
1-Amino-3-(1,3-benzothiazol-2-yl)naphthalen-2-ol
CID 137058100
11,11-Diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene
CID 139160728

Frequently Asked Questions

What is the IUPAC name of sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate?
The IUPAC name of sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate (CID 23382135) is sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate.
What is the SMILES notation for sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate?
The canonical SMILES for sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate is [Na+].[O-]c1cc2ccc(-c3nc4ccccc4s3)cc2cc1-c1nc2ccccc2s1.
What is the InChIKey of sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate?
The InChIKey is OFYQMIQYJGDYIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H14N2OS2.Na/c27-20-13-14-9-10-15(23-25-18-5-1-3-7-21(18)28-23)11-16(14)12-17(20)24-26-19-6-2-4-8-22(19)29-24;/h1-13,27H;/q;+1/p-1.
What are the key properties of sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate?
sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate has a molecular weight of 432.51 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate is sourced from PubChem (CID 23382135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).