[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate

C16H13NO3S — CID 16869511

IUPAC[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate
SMILESCc1ccc(-c2cc(COC(=O)c3cccs3)no2)cc1
InChIInChI=1S/C16H13NO3S/c1-11-4-6-12(7-5-11)14-9-13(17-20-14)10-19-16(18)15-3-2-8-21-15/h2-9H,10H2,1H3
InChIKeyMCPOIAPNOBPUBR-UHFFFAOYSA-N
MW299.35 g/mol
LogP4.07
Rot. Bonds4

About [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate

[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate (PubChem CID 16869511) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate
PubChem CID16869511
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate
SMILESCc1ccc(-c2cc(COC(=O)c3cccs3)no2)cc1
InChIInChI=1S/C16H13NO3S/c1-11-4-6-12(7-5-11)14-9-13(17-20-14)10-19-16(18)15-3-2-8-21-15/h2-9H,10H2,1H3
InChIKeyMCPOIAPNOBPUBR-UHFFFAOYSA-N
XLogP4.07
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-(thiophen-2-yl)-1,2-oxazole-3-carboxylate
CID 2745138
2-(6-((5-(4-(Trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 11327951
ethyl 5-[(E)-2-(2-methylsulfanylphenyl)vinyl]isoxazole-3-carboxylate
CID 44480182
3-[3-(4-Methylcyclohexyl)-1,2-oxazol-5-yl]-5-phenylthiophene-2-carboxylic acid
CID 49863114
Methyl 2-{2-[(5-(2-thienyl)isoxazol-3-yl)methoxy]acetylamino}benzoate
CID 16020737
ethyl 5-[(E)-2-(3-thienyl)vinyl]isoxazole-3-carboxylate
CID 15266755
Methyl 5-(2-thienyl)isoxazole-3-carboxylate
CID 1256578
5-(Thiophen-3-yl)-1,2-oxazole-3-carboxylic acid
CID 49949595
[5-(2-Thienyl)-3-isoxazolyl]methyl 2-chloro-6-fluorobenzoate
CID 8647675
(5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2,6-difluorobenzoate
CID 8649760
[5-(Thiophen-2-yl)-1,2-oxazol-3-yl]methyl 3-fluorobenzoate
CID 16870177
(5-(Thiophen-2-yl)isoxazol-3-yl)methyl 4-(morpholinosulfonyl)benzoate
CID 16870215

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate?
The IUPAC name of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate (CID 16869511) is [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate.
What is the SMILES notation for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate?
The canonical SMILES for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate is Cc1ccc(-c2cc(COC(=O)c3cccs3)no2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate?
The InChIKey is MCPOIAPNOBPUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-11-4-6-12(7-5-11)14-9-13(17-20-14)10-19-16(18)15-3-2-8-21-15/h2-9H,10H2,1H3.
What are the key properties of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate?
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate is sourced from PubChem (CID 16869511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).