methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate

C13H14ClNO3S — CID 114370800

IUPACmethyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(-c2ccc(Cl)s2)nc1C(C)(C)C
InChIInChI=1S/C13H14ClNO3S/c1-13(2,3)10-9(12(16)17-4)18-11(15-10)7-5-6-8(14)19-7/h5-6H,1-4H3
InChIKeyUXHSMYDVZNJUDQ-UHFFFAOYSA-N
MW299.78 g/mol
LogP4.14
Rot. Bonds2

About methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate

methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate (PubChem CID 114370800) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate
PubChem CID114370800
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Namemethyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(-c2ccc(Cl)s2)nc1C(C)(C)C
InChIInChI=1S/C13H14ClNO3S/c1-13(2,3)10-9(12(16)17-4)18-11(15-10)7-5-6-8(14)19-7/h5-6H,1-4H3
InChIKeyUXHSMYDVZNJUDQ-UHFFFAOYSA-N
XLogP4.14
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370795
methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370946
methyl 2-(5-bromo-4-methylthiophen-2-yl)-4-tert-butyl-1,3-oxazole-5-carboxylate
CID 114370781
methyl 4-tert-butyl-2-(3-chlorophenyl)-1,3-oxazole-5-carboxylate
CID 114371007
methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate
CID 106864476
methyl 4-tert-butyl-2-(3-methoxythiophen-2-yl)-1,3-oxazole-5-carboxylate
CID 114370887
methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate
CID 114370790
methyl 4-tert-butyl-2-(2,5-dimethylphenyl)-1,3-oxazole-5-carboxylate
CID 114370843
methyl 4-tert-butyl-2-(2,5-dimethylfuran-3-yl)-1,3-oxazole-5-carboxylate
CID 114370876
methyl 2-(3-bromo-5-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylate
CID 114371012
methyl 4-[4-(5-chlorothiophen-2-yl)-1,3-oxazol-2-yl]benzoate
CID 18613894
methyl 2-(5-chlorothiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422274

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate (CID 114370800) is methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate is COC(=O)c1oc(-c2ccc(Cl)s2)nc1C(C)(C)C.
What is the InChIKey of methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate?
The InChIKey is UXHSMYDVZNJUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-13(2,3)10-9(12(16)17-4)18-11(15-10)7-5-6-8(14)19-7/h5-6H,1-4H3.
What are the key properties of methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate?
methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate has a molecular weight of 299.78 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-2-(5-chlorothiophen-2-yl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 114370800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).