5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid

C12H8ClN3O2S — CID 65473777

IUPAC5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H8ClN3O2S/c1-16-8(4-5-9(16)12(17)18)10-6(13)2-3-7-11(10)15-19-14-7/h2-5H,1H3,(H,17,18)
InChIKeyGQCNPNOSDWUMTD-UHFFFAOYSA-N
MW293.74 g/mol
LogP3.05
Rot. Bonds2

About 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid

5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 65473777) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid
PubChem CID65473777
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.74 g/mol
Exact Mass293.00
IUPAC Name5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H8ClN3O2S/c1-16-8(4-5-9(16)12(17)18)10-6(13)2-3-7-11(10)15-19-14-7/h2-5H,1H3,(H,17,18)
InChIKeyGQCNPNOSDWUMTD-UHFFFAOYSA-N
XLogP3.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-1-methyl-1H-indole-2-carboxylic acid
CID 931711
5-Chloro-1-(3-chloro-4-methyl-benzyl)-1H-indole-2-carboxylic acid
CID 44353395
5-Chloro-1-(2-chloro-benzyl)-1H-indole-2-carboxylic acid
CID 44353334
1H-Indole-2-carboxylic acid, 3-((2-chlorophenyl)methyl)-1-methyl-
CID 42114
1H-Indole-2-carboxylic acid, 3,3'-((2-chlorophenyl)methylene)bis(1-methyl-
CID 42634
4-Chloro-1-methyl-1H-indole-2-carboxylic acid
CID 4777909
1-benzyl-5-chloro-1H-indole-2-carboxylic acid
CID 10660827
1-(4-Chlorophenyl)indole-2-carboxylic acid
CID 22394333
5-Chloro-1-methyl-3-phenyl-1H-indole-2-carboxylic acid
CID 15290330
5-Chloro-4-fluoro-1-methylindole-2-carboxylic acid
CID 105484989
5-Chloro-1-ethyl-4-fluoroindole-2-carboxylic acid
CID 105503136
4-Chloro-5-fluoro-1-methylindole-2-carboxylic acid
CID 130408258

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid (CID 65473777) is 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1-c1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is GQCNPNOSDWUMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c1-16-8(4-5-9(16)12(17)18)10-6(13)2-3-7-11(10)15-19-14-7/h2-5H,1H3,(H,17,18).
What are the key properties of 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid?
5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 293.74 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 65473777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).