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

C10H6ClN3O4S2 — CID 107191646

IUPAC3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid
SMILESCc1nsc(Sc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C10H6ClN3O4S2/c1-4-12-10(20-13-4)19-8-6(9(15)16)2-5(14(17)18)3-7(8)11/h2-3H,1H3,(H,15,16)
InChIKeyHIDAWKOFXGKYKO-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.26
Rot. Bonds4

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

3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid (PubChem CID 107191646) has the molecular formula C10H6ClN3O4S2 and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid
PubChem CID107191646
Molecular FormulaC10H6ClN3O4S2
Molecular Weight331.76 g/mol
Exact Mass330.95
IUPAC Name3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid
SMILESCc1nsc(Sc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C10H6ClN3O4S2/c1-4-12-10(20-13-4)19-8-6(9(15)16)2-5(14(17)18)3-7(8)11/h2-3H,1H3,(H,15,16)
InChIKeyHIDAWKOFXGKYKO-UHFFFAOYSA-N
XLogP3.26
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.26
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-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191648
3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 107191553
3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191510
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid
CID 113332130
3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107191488
2,3-dichloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-nitrobenzamide
CID 107189533
3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
CID 106891371
6-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 81439089
3-chloro-2-cyclopentylsulfanyl-5-nitrobenzoic acid
CID 107191608
1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962
3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid
CID 107191557
CID 161054765
CID 161054765

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid (CID 107191646) is 3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid is Cc1nsc(Sc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)n1.
What is the InChIKey of 3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid?
The InChIKey is HIDAWKOFXGKYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O4S2/c1-4-12-10(20-13-4)19-8-6(9(15)16)2-5(14(17)18)3-7(8)11/h2-3H,1H3,(H,15,16).
What are the key properties of 3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid?
3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid has a molecular weight of 331.76 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid is sourced from PubChem (CID 107191646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).