3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid

C18H20N2O6S — CID 11958520

IUPAC3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1
InChIInChI=1S/C18H20N2O6S/c1-24-11-4-6-13(7-5-11)27-10-14-15(18(22)23)16(26-20-14)17(21)19-9-12-3-2-8-25-12/h4-7,12H,2-3,8-10H2,1H3,(H,19,21)(H,22,23)
InChIKeySWZDQHPOSSNMOB-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.58
Rot. Bonds8

About 3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid

3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 11958520) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID11958520
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1
InChIInChI=1S/C18H20N2O6S/c1-24-11-4-6-13(7-5-11)27-10-14-15(18(22)23)16(26-20-14)17(21)19-9-12-3-2-8-25-12/h4-7,12H,2-3,8-10H2,1H3,(H,19,21)(H,22,23)
InChIKeySWZDQHPOSSNMOB-UHFFFAOYSA-N
XLogP2.58
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid with MolForge

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Related Compounds

5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958599
3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958521
5-(4-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 92757648
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548384
3,5-diethyl-1-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 42820183
4-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]thiadiazole-5-carboxamide
CID 51718226
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
4-N-[(4-methoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045580
1-(4-methoxyphenyl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 83285028
2-cyclopentyl-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 110407933
3-N-[2-(4-methoxyphenyl)ethyl]-5-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109103911
4-ethyl-2-(4-methoxyphenyl)-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42836032

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 11958520) is 3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid is COc1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is SWZDQHPOSSNMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-24-11-4-6-13(7-5-11)27-10-14-15(18(22)23)16(26-20-14)17(21)19-9-12-3-2-8-25-12/h4-7,12H,2-3,8-10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 392.43 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).