ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate

C14H15Cl2NO3S — CID 107967024

IUPACethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2cc(Cl)sc2Cl)nc1CC(C)C
InChIInChI=1S/C14H15Cl2NO3S/c1-4-19-14(18)11-9(5-7(2)3)17-13(20-11)8-6-10(15)21-12(8)16/h6-7H,4-5H2,1-3H3
InChIKeySGCXVXCTXYBFRX-UHFFFAOYSA-N
MW348.25 g/mol
LogP5.09
Rot. Bonds5

About ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate

ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate (PubChem CID 107967024) has the molecular formula C14H15Cl2NO3S and a molecular weight of 348.25 g/mol. Its IUPAC name is ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
PubChem CID107967024
Molecular FormulaC14H15Cl2NO3S
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC Nameethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2cc(Cl)sc2Cl)nc1CC(C)C
InChIInChI=1S/C14H15Cl2NO3S/c1-4-19-14(18)11-9(5-7(2)3)17-13(20-11)8-6-10(15)21-12(8)16/h6-7H,4-5H2,1-3H3
InChIKeySGCXVXCTXYBFRX-UHFFFAOYSA-N
XLogP5.09
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.25
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-2-(2,5-dichlorothiophen-3-yl)-1,3-oxazole-4-carboxylate
CID 107967052
ethyl 2-(3-methylphenyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372587
ethyl 2-(3-methylfuran-2-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372592
ethyl 2-(2-methylcyclopropyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372636
ethyl 4-(2-methylpropyl)-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylate
CID 114372427
ethyl 4-(2-methylpropyl)-2-(propoxymethyl)-1,3-oxazole-5-carboxylate
CID 114018784
ethyl 2-(3-methoxybutyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372629
ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371604
ethyl 2-(2-methyloxolan-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372659
ethyl 2-(2,5-dibromophenyl)-4-ethyl-1,3-oxazole-5-carboxylate
CID 114370765
ethyl 2-(2-chloro-4-fluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371412
ethyl 4-ethyl-2-(2-methoxy-5-methylphenyl)-1,3-oxazole-5-carboxylate
CID 104842583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate (CID 107967024) is ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(-c2cc(Cl)sc2Cl)nc1CC(C)C.
What is the InChIKey of ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate?
The InChIKey is SGCXVXCTXYBFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3S/c1-4-19-14(18)11-9(5-7(2)3)17-13(20-11)8-6-10(15)21-12(8)16/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate?
ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate has a molecular weight of 348.25 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dichlorothiophen-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 107967024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).