7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid

C14H8BrFN2O2S — CID 67083711

IUPAC7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2cnsc2c1Nc1ccc(Br)cc1F
InChIInChI=1S/C14H8BrFN2O2S/c15-8-2-4-11(10(16)5-8)18-12-9(14(19)20)3-1-7-6-17-21-13(7)12/h1-6,18H,(H,19,20)
InChIKeyPVFSBZNLIIBZAH-UHFFFAOYSA-N
MW367.20 g/mol
LogP4.64
Rot. Bonds3

About 7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid

7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid (PubChem CID 67083711) has the molecular formula C14H8BrFN2O2S and a molecular weight of 367.20 g/mol. Its IUPAC name is 7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid
PubChem CID67083711
Molecular FormulaC14H8BrFN2O2S
Molecular Weight367.20 g/mol
Exact Mass365.95
IUPAC Name7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2cnsc2c1Nc1ccc(Br)cc1F
InChIInChI=1S/C14H8BrFN2O2S/c15-8-2-4-11(10(16)5-8)18-12-9(14(19)20)3-1-7-6-17-21-13(7)12/h1-6,18H,(H,19,20)
InChIKeyPVFSBZNLIIBZAH-UHFFFAOYSA-N
XLogP4.64
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-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

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid (CID 67083711) is 7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2cnsc2c1Nc1ccc(Br)cc1F.
What is the InChIKey of 7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is PVFSBZNLIIBZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2O2S/c15-8-2-4-11(10(16)5-8)18-12-9(14(19)20)3-1-7-6-17-21-13(7)12/h1-6,18H,(H,19,20).
What are the key properties of 7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid?
7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 367.20 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 67083711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).