2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid

C14H10FN3O2S — CID 83207320

IUPAC2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Sc2nc3ccccc3[nH]2)c1C(=O)O
InChIInChI=1S/C14H10FN3O2S/c15-7-5-6-10(11(12(7)16)13(19)20)21-14-17-8-3-1-2-4-9(8)18-14/h1-6H,16H2,(H,17,18)(H,19,20)
InChIKeyANWZCKMPGWICLV-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.13
Rot. Bonds3

About 2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid

2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid (PubChem CID 83207320) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid
PubChem CID83207320
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Sc2nc3ccccc3[nH]2)c1C(=O)O
InChIInChI=1S/C14H10FN3O2S/c15-7-5-6-10(11(12(7)16)13(19)20)21-14-17-8-3-1-2-4-9(8)18-14/h1-6H,16H2,(H,17,18)(H,19,20)
InChIKeyANWZCKMPGWICLV-UHFFFAOYSA-N
XLogP3.13
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid (CID 83207320) is 2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid is Nc1c(F)ccc(Sc2nc3ccccc3[nH]2)c1C(=O)O.
What is the InChIKey of 2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid?
The InChIKey is ANWZCKMPGWICLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c15-7-5-6-10(11(12(7)16)13(19)20)21-14-17-8-3-1-2-4-9(8)18-14/h1-6H,16H2,(H,17,18)(H,19,20).
What are the key properties of 2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid?
2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid has a molecular weight of 303.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1H-benzimidazol-2-ylsulfanyl)-3-fluorobenzoic acid is sourced from PubChem (CID 83207320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).