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

C14H12ClN3O2S — CID 65473582

IUPAC5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1c(C(=O)O)ccc1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C14H12ClN3O2S/c1-7(2)18-10(5-6-11(18)14(19)20)12-8(15)3-4-9-13(12)17-21-16-9/h3-7H,1-2H3,(H,19,20)
InChIKeyQMVKLOHORMSIRL-UHFFFAOYSA-N
MW321.79 g/mol
LogP4.09
Rot. Bonds3

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

5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 65473582) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID65473582
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1c(C(=O)O)ccc1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C14H12ClN3O2S/c1-7(2)18-10(5-6-11(18)14(19)20)12-8(15)3-4-9-13(12)17-21-16-9/h3-7H,1-2H3,(H,19,20)
InChIKeyQMVKLOHORMSIRL-UHFFFAOYSA-N
XLogP4.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid (CID 65473582) is 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid is CC(C)n1c(C(=O)O)ccc1-c1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is QMVKLOHORMSIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-7(2)18-10(5-6-11(18)14(19)20)12-8(15)3-4-9-13(12)17-21-16-9/h3-7H,1-2H3,(H,19,20).
What are the key properties of 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid?
5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 321.79 g/mol, XLogP of 4.09, 3 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-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 65473582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).