2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid

C19H14N2O2S — CID 129027744

IUPAC2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid
SMILESCc1ccc(C)c2c(C(=O)O)cc(-c3snc4ccccc34)nc12
InChIInChI=1S/C19H14N2O2S/c1-10-7-8-11(2)17-16(10)13(19(22)23)9-15(20-17)18-12-5-3-4-6-14(12)21-24-18/h3-9H,1-2H3,(H,22,23)
InChIKeyAENOAXFWLRLKBK-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.83
Rot. Bonds2

About 2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid

2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid (PubChem CID 129027744) has the molecular formula C19H14N2O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid
PubChem CID129027744
Molecular FormulaC19H14N2O2S
Molecular Weight334.40 g/mol
Exact Mass334.08
IUPAC Name2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid
SMILESCc1ccc(C)c2c(C(=O)O)cc(-c3snc4ccccc34)nc12
InChIInChI=1S/C19H14N2O2S/c1-10-7-8-11(2)17-16(10)13(19(22)23)9-15(20-17)18-12-5-3-4-6-14(12)21-24-18/h3-9H,1-2H3,(H,22,23)
InChIKeyAENOAXFWLRLKBK-UHFFFAOYSA-N
XLogP4.83
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid?
The IUPAC name of 2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid (CID 129027744) is 2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid is Cc1ccc(C)c2c(C(=O)O)cc(-c3snc4ccccc34)nc12.
What is the InChIKey of 2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid?
The InChIKey is AENOAXFWLRLKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S/c1-10-7-8-11(2)17-16(10)13(19(22)23)9-15(20-17)18-12-5-3-4-6-14(12)21-24-18/h3-9H,1-2H3,(H,22,23).
What are the key properties of 2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid?
2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid is sourced from PubChem (CID 129027744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).