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

C11H5Cl2N3O2S — CID 114605799

IUPAC4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H5Cl2N3O2S/c12-5-3-8(11(17)18)16(4-5)10-6(13)1-2-7-9(10)15-19-14-7/h1-4H,(H,17,18)
InChIKeyNEZAEUZTNPGQAX-UHFFFAOYSA-N
MW314.15 g/mol
LogP3.49
Rot. Bonds2

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

4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid (PubChem CID 114605799) has the molecular formula C11H5Cl2N3O2S and a molecular weight of 314.15 g/mol. Its IUPAC name is 4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid
PubChem CID114605799
Molecular FormulaC11H5Cl2N3O2S
Molecular Weight314.15 g/mol
Exact Mass312.95
IUPAC Name4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1-c1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H5Cl2N3O2S/c12-5-3-8(11(17)18)16(4-5)10-6(13)1-2-7-9(10)15-19-14-7/h1-4H,(H,17,18)
InChIKeyNEZAEUZTNPGQAX-UHFFFAOYSA-N
XLogP3.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid (CID 114605799) is 4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid is O=C(O)c1cc(Cl)cn1-c1c(Cl)ccc2nsnc12.
What is the InChIKey of 4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid?
The InChIKey is NEZAEUZTNPGQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2N3O2S/c12-5-3-8(11(17)18)16(4-5)10-6(13)1-2-7-9(10)15-19-14-7/h1-4H,(H,17,18).
What are the key properties of 4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid?
4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid has a molecular weight of 314.15 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).