5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C12H12N2O4S — CID 107426571

IUPAC5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCSc1cccc(NC(=O)C2CC(C(=O)O)=NO2)c1
InChIInChI=1S/C12H12N2O4S/c1-19-8-4-2-3-7(5-8)13-11(15)10-6-9(12(16)17)14-18-10/h2-5,10H,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyBAPNYBSIIVHHQQ-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.58
Rot. Bonds4

About 5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426571) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426571
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCSc1cccc(NC(=O)C2CC(C(=O)O)=NO2)c1
InChIInChI=1S/C12H12N2O4S/c1-19-8-4-2-3-7(5-8)13-11(15)10-6-9(12(16)17)14-18-10/h2-5,10H,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyBAPNYBSIIVHHQQ-UHFFFAOYSA-N
XLogP1.58
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-chlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426682
5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426572
5-[(2-ethylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426700
(1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11890795
5-[(4-propoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427105
5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107812072
5-[(2,6-difluoro-3-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427428
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427343
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
5-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427567
5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426950

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426571) is 5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CSc1cccc(NC(=O)C2CC(C(=O)O)=NO2)c1.
What is the InChIKey of 5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is BAPNYBSIIVHHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-19-8-4-2-3-7(5-8)13-11(15)10-6-9(12(16)17)14-18-10/h2-5,10H,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylsulfanylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).