2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid

C16H10F2N4O2S — CID 53356439

IUPAC2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3cc(F)c(F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H10F2N4O2S/c1-22-12-3-2-7(14(23)24)4-10(12)19-15(22)21-16-20-11-5-8(17)9(18)6-13(11)25-16/h2-6H,1H3,(H,23,24)(H,19,20,21)
InChIKeyIOWNCWNAUHCTCL-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.90
Rot. Bonds3

About 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid

2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 53356439) has the molecular formula C16H10F2N4O2S and a molecular weight of 360.35 g/mol. Its IUPAC name is 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID53356439
Molecular FormulaC16H10F2N4O2S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC Name2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3cc(F)c(F)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H10F2N4O2S/c1-22-12-3-2-7(14(23)24)4-10(12)19-15(22)21-16-20-11-5-8(17)9(18)6-13(11)25-16/h2-6H,1H3,(H,23,24)(H,19,20,21)
InChIKeyIOWNCWNAUHCTCL-UHFFFAOYSA-N
XLogP3.90
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-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 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid (CID 53356439) is 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid is Cn1c(Nc2nc3cc(F)c(F)cc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is IOWNCWNAUHCTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N4O2S/c1-22-12-3-2-7(14(23)24)4-10(12)19-15(22)21-16-20-11-5-8(17)9(18)6-13(11)25-16/h2-6H,1H3,(H,23,24)(H,19,20,21).
What are the key properties of 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 360.35 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 53356439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).