4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate

C12H10N3O3S- — CID 6941940

IUPAC4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
SMILESCc1ccc(C(=O)[O-])c(C(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C12H11N3O3S/c1-6-3-4-8(11(17)18)9(5-6)10(16)13-12-15-14-7(2)19-12/h3-5H,1-2H3,(H,17,18)(H,13,15,16)/p-1
InChIKeyRDOAGXGPWOWCFV-UHFFFAOYSA-M
MW276.30 g/mol
LogP0.77
Rot. Bonds3

About 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate

4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate (PubChem CID 6941940) has the molecular formula C12H10N3O3S- and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Name4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
PubChem CID6941940
Molecular FormulaC12H10N3O3S-
Molecular Weight276.30 g/mol
Exact Mass276.04
IUPAC Name4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
SMILESCc1ccc(C(=O)[O-])c(C(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C12H11N3O3S/c1-6-3-4-8(11(17)18)9(5-6)10(16)13-12-15-14-7(2)19-12/h3-5H,1-2H3,(H,17,18)(H,13,15,16)/p-1
InChIKeyRDOAGXGPWOWCFV-UHFFFAOYSA-M
XLogP0.77
TPSA95.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
2-bromo-4-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 16563023
2,4-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100644344
N-(5-amino-1,3,4-thiadiazol-2-yl)-2,5-dimethylbenzamide
CID 79513275
3,6-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 2219584
2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-sulfamoylbenzamide
CID 31265617
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-4-methylbenzamide
CID 47316827
(2S)-2-(2,4-dimethylanilino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8562589
2,4-dimethyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 78792564
5-amino-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 115597803
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 43045801
2-amino-5-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 110485976

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate (CID 6941940) is 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate is Cc1ccc(C(=O)[O-])c(C(=O)Nc2nnc(C)s2)c1.
What is the InChIKey of 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate?
The InChIKey is RDOAGXGPWOWCFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N3O3S/c1-6-3-4-8(11(17)18)9(5-6)10(16)13-12-15-14-7(2)19-12/h3-5H,1-2H3,(H,17,18)(H,13,15,16)/p-1.
What are the key properties of 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate?
4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate has a molecular weight of 276.30 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 6941940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).