3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid

C17H20N2O4S — CID 11958448

IUPAC3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1ccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)cc1C
InChIInChI=1S/C17H20N2O4S/c1-9(2)18-16(20)15-14(17(21)22)13(19-23-15)8-24-12-6-5-10(3)11(4)7-12/h5-7,9H,8H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyPJZBEMKNXODCIJ-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.42
Rot. Bonds6

About 3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid

3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 11958448) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID11958448
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1ccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)cc1C
InChIInChI=1S/C17H20N2O4S/c1-9(2)18-16(20)15-14(17(21)22)13(19-23-15)8-24-12-6-5-10(3)11(4)7-12/h5-7,9H,8H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyPJZBEMKNXODCIJ-UHFFFAOYSA-N
XLogP3.42
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 11958448) is 3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid is Cc1ccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is PJZBEMKNXODCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-9(2)18-16(20)15-14(17(21)22)13(19-23-15)8-24-12-6-5-10(3)11(4)7-12/h5-7,9H,8H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).