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

C10H6ClN3O4S3 — CID 107191648

IUPAC3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
SMILESCSc1nnc(Sc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)s1
InChIInChI=1S/C10H6ClN3O4S3/c1-19-9-12-13-10(21-9)20-7-5(8(15)16)2-4(14(17)18)3-6(7)11/h2-3H,1H3,(H,15,16)
InChIKeyQRIBAYICUFCMLX-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.67
Rot. Bonds5

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

3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid (PubChem CID 107191648) has the molecular formula C10H6ClN3O4S3 and a molecular weight of 363.83 g/mol. Its IUPAC name is 3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
PubChem CID107191648
Molecular FormulaC10H6ClN3O4S3
Molecular Weight363.83 g/mol
Exact Mass362.92
IUPAC Name3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
SMILESCSc1nnc(Sc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)s1
InChIInChI=1S/C10H6ClN3O4S3/c1-19-9-12-13-10(21-9)20-7-5(8(15)16)2-4(14(17)18)3-6(7)11/h2-3H,1H3,(H,15,16)
InChIKeyQRIBAYICUFCMLX-UHFFFAOYSA-N
XLogP3.67
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191646
3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191510
3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 107191553
3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107191488
2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 133485083
3-chloro-2-cyclopentylsulfanyl-5-nitrobenzoic acid
CID 107191608
3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid
CID 107191557
N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline
CID 115384349
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid
CID 104500013
CID 161054765
CID 161054765
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 106891240

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid (CID 107191648) is 3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid is CSc1nnc(Sc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)s1.
What is the InChIKey of 3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid?
The InChIKey is QRIBAYICUFCMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O4S3/c1-19-9-12-13-10(21-9)20-7-5(8(15)16)2-4(14(17)18)3-6(7)11/h2-3H,1H3,(H,15,16).
What are the key properties of 3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid?
3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid has a molecular weight of 363.83 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid is sourced from PubChem (CID 107191648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).