beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate

C35H24BeN2O2S2+2 — CID 140815328

IUPACberyllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate
SMILESCc1ccc2[nH+]c(-c3ccc4ccccc4c3[O-])sc2c1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12
InChIInChI=1S/C18H13NOS.C17H11NOS.Be/c1-11-6-9-15-16(10-11)21-18(19-15)14-8-7-12-4-2-3-5-13(12)17(14)20;19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;/h2-10,20H,1H3;1-10,19H;/q;;+2
InChIKeyTXZBUAAMWZAJNX-UHFFFAOYSA-N
MW577.74 g/mol
LogP7.15
Rot. Bonds2

About beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate

beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate (PubChem CID 140815328) has the molecular formula C35H24BeN2O2S2+2 and a molecular weight of 577.74 g/mol. Its IUPAC name is beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate.

Molecular Properties

Compound Nameberyllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate
PubChem CID140815328
Molecular FormulaC35H24BeN2O2S2+2
Molecular Weight577.74 g/mol
Exact Mass577.14
IUPAC Nameberyllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate
SMILESCc1ccc2[nH+]c(-c3ccc4ccccc4c3[O-])sc2c1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12
InChIInChI=1S/C18H13NOS.C17H11NOS.Be/c1-11-6-9-15-16(10-11)21-18(19-15)14-8-7-12-4-2-3-5-13(12)17(14)20;19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;/h2-10,20H,1H3;1-10,19H;/q;;+2
InChIKeyTXZBUAAMWZAJNX-UHFFFAOYSA-N
XLogP7.15
TPSA74.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621757
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
3-(1,3-Benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 137082980
Sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate
CID 23382135
Tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane
CID 23382152
2-[22-(1,3-Benzothiazol-2-yl)-15,20-dioxaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosa-1(27),2,4,6,8(28),9(14),10,12,16,18,21(26),22,24-tridecaen-13-yl]-1,3-benzothiazole
CID 57564671
2-[20-(1,3-Benzothiazol-2-yl)-9,22-dioxaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3(8),4,6,10,12,14(28),15(27),16(21),17,19,23,25-tridecaen-7-yl]-1,3-benzothiazole
CID 57564834
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-naphthalen-2-ylphenolate)
CID 57621621
Beryllium bis(3-benzo[e][1,3]benzothiazol-1-ium-2-ylnaphthalen-2-olate)
CID 57621627
Beryllium bis(2-(5-phenylbenzo[e][1,3]benzothiazol-1-ium-2-yl)phenolate)
CID 57621634
Beryllium bis(2-(5-phenyl-1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621636
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate)
CID 57621661

Frequently Asked Questions

What is the IUPAC name of beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate?
The IUPAC name of beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate (CID 140815328) is beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate.
What is the SMILES notation for beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate?
The canonical SMILES for beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate is Cc1ccc2[nH+]c(-c3ccc4ccccc4c3[O-])sc2c1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.
What is the InChIKey of beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate?
The InChIKey is TXZBUAAMWZAJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NOS.C17H11NOS.Be/c1-11-6-9-15-16(10-11)21-18(19-15)14-8-7-12-4-2-3-5-13(12)17(14)20;19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;/h2-10,20H,1H3;1-10,19H;/q;;+2.
What are the key properties of beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate?
beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate has a molecular weight of 577.74 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate is sourced from PubChem (CID 140815328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).