5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride

C10H8ClN3O3S2 — CID 100587660

IUPAC5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride
SMILESCc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Cl)s1
InChIInChI=1S/C10H8ClN3O3S2/c1-6-4-2-3-5-7(6)8(15)12-9-13-14-10(18-9)19(11,16)17/h2-5H,1H3,(H,12,13,15)
InChIKeyPLRAIYFCZVVVAX-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.03
Rot. Bonds3

About 5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride

5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride (PubChem CID 100587660) has the molecular formula C10H8ClN3O3S2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride
PubChem CID100587660
Molecular FormulaC10H8ClN3O3S2
Molecular Weight317.78 g/mol
Exact Mass316.97
IUPAC Name5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride
SMILESCc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Cl)s1
InChIInChI=1S/C10H8ClN3O3S2/c1-6-4-2-3-5-7(6)8(15)12-9-13-14-10(18-9)19(11,16)17/h2-5H,1H3,(H,12,13,15)
InChIKeyPLRAIYFCZVVVAX-UHFFFAOYSA-N
XLogP2.03
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100660058
N-(5-amino-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 79516914
2-methyl-N-[5-(2-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133218755
2-methyl-N-[5-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186721
N-[5-[[(1S)-1-(3,4-dimethylphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100669516
2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100536199
N-[5-(2-aminopropan-2-yl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 82176766
N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100505726
N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100517295
N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 133219186
2-methyl-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100772136
4-[(2-methylbenzoyl)amino]benzenesulfonyl chloride
CID 13467302

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride?
The IUPAC name of 5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride (CID 100587660) is 5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride.
What is the SMILES notation for 5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride?
The canonical SMILES for 5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride is Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Cl)s1.
What is the InChIKey of 5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride?
The InChIKey is PLRAIYFCZVVVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3S2/c1-6-4-2-3-5-7(6)8(15)12-9-13-14-10(18-9)19(11,16)17/h2-5H,1H3,(H,12,13,15).
What are the key properties of 5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride?
5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride has a molecular weight of 317.78 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride is sourced from PubChem (CID 100587660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).