cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate

C9H7CsN2O2S — CID 140605868

IUPACcesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate
SMILESCc1cc(C(=O)[O-])c(C)c2nsnc12.[Cs+]
InChIInChI=1S/C9H8N2O2S.Cs/c1-4-3-6(9(12)13)5(2)8-7(4)10-14-11-8;/h3H,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyDNKKVOMNZNWYBC-UHFFFAOYSA-M
MW340.14 g/mol
LogP-2.32
Rot. Bonds1

About cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate

cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate (PubChem CID 140605868) has the molecular formula C9H7CsN2O2S and a molecular weight of 340.14 g/mol. Its IUPAC name is cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate.

Molecular Properties

Compound Namecesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate
PubChem CID140605868
Molecular FormulaC9H7CsN2O2S
Molecular Weight340.14 g/mol
Exact Mass339.93
IUPAC Namecesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate
SMILESCc1cc(C(=O)[O-])c(C)c2nsnc12.[Cs+]
InChIInChI=1S/C9H8N2O2S.Cs/c1-4-3-6(9(12)13)5(2)8-7(4)10-14-11-8;/h3H,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyDNKKVOMNZNWYBC-UHFFFAOYSA-M
XLogP-2.32
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 5-2.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 2,3,4,5-tetramethylbenzoate
CID 139724708
indium(3+);tris(2,3,5-trimethylbenzoate)
CID 22604763
2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate
CID 122210214
potassium 2-iodo-3,4,5-trimethylbenzoate
CID 141158453
4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine
CID 166512480
1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone
CID 175042469
sodium 4-chloro-2,5-dimethylbenzoate
CID 141218473
4-bromo-7-methyl-2,1,3-benzothiadiazol-5-amine
CID 19691938
bis(barium(2+));bis(4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylate)
CID 140600406
7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate
CID 4513061
5-methyl-2,4-dinitrobenzoate
CID 3671899
5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole
CID 126670543

Frequently Asked Questions

What is the IUPAC name of cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate?
The IUPAC name of cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate (CID 140605868) is cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate.
What is the SMILES notation for cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate?
The canonical SMILES for cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate is Cc1cc(C(=O)[O-])c(C)c2nsnc12.[Cs+].
What is the InChIKey of cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate?
The InChIKey is DNKKVOMNZNWYBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O2S.Cs/c1-4-3-6(9(12)13)5(2)8-7(4)10-14-11-8;/h3H,1-2H3,(H,12,13);/q;+1/p-1.
What are the key properties of cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate?
cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate has a molecular weight of 340.14 g/mol, XLogP of -2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 4,7-dimethyl-2,1,3-benzothiadiazole-5-carboxylate is sourced from PubChem (CID 140605868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).