2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid

C13H7ClFN3O2S — CID 65452137

IUPAC2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C13H7ClFN3O2S/c14-7-4-5-9-12(18-21-17-9)11(7)16-10-6(13(19)20)2-1-3-8(10)15/h1-5,16H,(H,19,20)
InChIKeyAKPCOGCHBJIMHV-UHFFFAOYSA-N
MW323.74 g/mol
LogP3.93
Rot. Bonds3

About 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid

2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid (PubChem CID 65452137) has the molecular formula C13H7ClFN3O2S and a molecular weight of 323.74 g/mol. Its IUPAC name is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid
PubChem CID65452137
Molecular FormulaC13H7ClFN3O2S
Molecular Weight323.74 g/mol
Exact Mass322.99
IUPAC Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C13H7ClFN3O2S/c14-7-4-5-9-12(18-21-17-9)11(7)16-10-6(13(19)20)2-1-3-8(10)15/h1-5,16H,(H,19,20)
InChIKeyAKPCOGCHBJIMHV-UHFFFAOYSA-N
XLogP3.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid (CID 65452137) is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid is O=C(O)c1cccc(F)c1Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid?
The InChIKey is AKPCOGCHBJIMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN3O2S/c14-7-4-5-9-12(18-21-17-9)11(7)16-10-6(13(19)20)2-1-3-8(10)15/h1-5,16H,(H,19,20).
What are the key properties of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid?
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid has a molecular weight of 323.74 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 65452137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).