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

C15H15FN2O4S — CID 11958472

IUPAC3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCC(C)NC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C15H15FN2O4S/c1-8(2)17-14(19)13-12(15(20)21)11(18-22-13)7-23-10-5-3-9(16)4-6-10/h3-6,8H,7H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyWECRAQBVMVLLQX-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.94
Rot. Bonds6

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

3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 11958472) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID11958472
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC Name3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCC(C)NC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C15H15FN2O4S/c1-8(2)17-14(19)13-12(15(20)21)11(18-22-13)7-23-10-5-3-9(16)4-6-10/h3-6,8H,7H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyWECRAQBVMVLLQX-UHFFFAOYSA-N
XLogP2.94
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 11958472) is 3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid is CC(C)NC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is WECRAQBVMVLLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4S/c1-8(2)17-14(19)13-12(15(20)21)11(18-22-13)7-23-10-5-3-9(16)4-6-10/h3-6,8H,7H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).