2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid

C9H7N3O2S2 — CID 60987603

IUPAC2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
SMILESNc1ccc(Sc2nncs2)cc1C(=O)O
InChIInChI=1S/C9H7N3O2S2/c10-7-2-1-5(3-6(7)8(13)14)16-9-12-11-4-15-9/h1-4H,10H2,(H,13,14)
InChIKeyOFEJHKVTGNKOQO-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.97
Rot. Bonds3

About 2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid

2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid (PubChem CID 60987603) has the molecular formula C9H7N3O2S2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
PubChem CID60987603
Molecular FormulaC9H7N3O2S2
Molecular Weight253.31 g/mol
Exact Mass253.00
IUPAC Name2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
SMILESNc1ccc(Sc2nncs2)cc1C(=O)O
InChIInChI=1S/C9H7N3O2S2/c10-7-2-1-5(3-6(7)8(13)14)16-9-12-11-4-15-9/h1-4H,10H2,(H,13,14)
InChIKeyOFEJHKVTGNKOQO-UHFFFAOYSA-N
XLogP1.97
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-amino-3-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 115547475
2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 22915547
5-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 62510829
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 63676155
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 81309328
4-amino-N,N-dimethyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)benzamide
CID 63358698
5-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 114920084
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid (CID 60987603) is 2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid is Nc1ccc(Sc2nncs2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
The InChIKey is OFEJHKVTGNKOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S2/c10-7-2-1-5(3-6(7)8(13)14)16-9-12-11-4-15-9/h1-4H,10H2,(H,13,14).
What are the key properties of 2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid has a molecular weight of 253.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 60987603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).