2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid

C10H8FN3O2S3 — CID 115383271

IUPAC2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid
SMILESCSc1nnc(Sc2cc(C(=O)O)c(N)cc2F)s1
InChIInChI=1S/C10H8FN3O2S3/c1-17-9-13-14-10(19-9)18-7-2-4(8(15)16)6(12)3-5(7)11/h2-3H,12H2,1H3,(H,15,16)
InChIKeyOEFMDYOXYPGVBZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.83
Rot. Bonds4

About 2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid

2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid (PubChem CID 115383271) has the molecular formula C10H8FN3O2S3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid
PubChem CID115383271
Molecular FormulaC10H8FN3O2S3
Molecular Weight317.39 g/mol
Exact Mass316.98
IUPAC Name2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid
SMILESCSc1nnc(Sc2cc(C(=O)O)c(N)cc2F)s1
InChIInChI=1S/C10H8FN3O2S3/c1-17-9-13-14-10(19-9)18-7-2-4(8(15)16)6(12)3-5(7)11/h2-3H,12H2,1H3,(H,15,16)
InChIKeyOEFMDYOXYPGVBZ-UHFFFAOYSA-N
XLogP2.83
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid (CID 115383271) is 2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid is CSc1nnc(Sc2cc(C(=O)O)c(N)cc2F)s1.
What is the InChIKey of 2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is OEFMDYOXYPGVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S3/c1-17-9-13-14-10(19-9)18-7-2-4(8(15)16)6(12)3-5(7)11/h2-3H,12H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid?
2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid has a molecular weight of 317.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 115383271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).