2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C10H9N4O4S2- — CID 7100743

IUPAC2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCc1noc(C)c1C(=O)Nc1nnc(SCC(=O)[O-])s1
InChIInChI=1S/C10H10N4O4S2/c1-4-7(5(2)18-14-4)8(17)11-9-12-13-10(20-9)19-3-6(15)16/h3H2,1-2H3,(H,15,16)(H,11,12,17)/p-1
InChIKeyKTWRARWYLOWPTI-UHFFFAOYSA-M
MW313.34 g/mol
LogP0.24
Rot. Bonds5

About 2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7100743) has the molecular formula C10H9N4O4S2- and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID7100743
Molecular FormulaC10H9N4O4S2-
Molecular Weight313.34 g/mol
Exact Mass313.01
IUPAC Name2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCc1noc(C)c1C(=O)Nc1nnc(SCC(=O)[O-])s1
InChIInChI=1S/C10H10N4O4S2/c1-4-7(5(2)18-14-4)8(17)11-9-12-13-10(20-9)19-3-6(15)16/h3H2,1-2H3,(H,15,16)(H,11,12,17)/p-1
InChIKeyKTWRARWYLOWPTI-UHFFFAOYSA-M
XLogP0.24
TPSA121.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3,5-dimethyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 46300062
3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide
CID 46299902
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 4800714
3,5-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 2171476
5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 17320867
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2104842
3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 40833193
N-[5-[2-(ethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029311
3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 22583708
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5149159
5-(4-chlorophenyl)-3-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 51064958
3-(2-chlorophenyl)-5-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 112773119

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of 2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7100743) is 2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is Cc1noc(C)c1C(=O)Nc1nnc(SCC(=O)[O-])s1.
What is the InChIKey of 2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is KTWRARWYLOWPTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N4O4S2/c1-4-7(5(2)18-14-4)8(17)11-9-12-13-10(20-9)19-3-6(15)16/h3H2,1-2H3,(H,15,16)(H,11,12,17)/p-1.
What are the key properties of 2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 313.34 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7100743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).