3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid

C10H7N3O4S2 — CID 113332130

IUPAC3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid
SMILESCc1nsc(Sc2cccc(C(=O)O)c2[N+](=O)[O-])n1
InChIInChI=1S/C10H7N3O4S2/c1-5-11-10(19-12-5)18-7-4-2-3-6(9(14)15)8(7)13(16)17/h2-4H,1H3,(H,14,15)
InChIKeyLHUOZRKLHSRUPM-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.60
Rot. Bonds4

About 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid

3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid (PubChem CID 113332130) has the molecular formula C10H7N3O4S2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid
PubChem CID113332130
Molecular FormulaC10H7N3O4S2
Molecular Weight297.32 g/mol
Exact Mass296.99
IUPAC Name3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid
SMILESCc1nsc(Sc2cccc(C(=O)O)c2[N+](=O)[O-])n1
InChIInChI=1S/C10H7N3O4S2/c1-5-11-10(19-12-5)18-7-4-2-3-6(9(14)15)8(7)13(16)17/h2-4H,1H3,(H,14,15)
InChIKeyLHUOZRKLHSRUPM-UHFFFAOYSA-N
XLogP2.60
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
CID 80895166
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
2-amino-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzamide
CID 115547709
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 115542662
3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191646
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 104602705
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
CID 80895249
1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81439089
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
CID 115542669
3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 82802855

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid?
The IUPAC name of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid (CID 113332130) is 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid is Cc1nsc(Sc2cccc(C(=O)O)c2[N+](=O)[O-])n1.
What is the InChIKey of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid?
The InChIKey is LHUOZRKLHSRUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4S2/c1-5-11-10(19-12-5)18-7-4-2-3-6(9(14)15)8(7)13(16)17/h2-4H,1H3,(H,14,15).
What are the key properties of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid?
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid has a molecular weight of 297.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 113332130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).