methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate

C15H16ClNO3S — CID 61057856

IUPACmethyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2ccc(C(C)(C)C)cc2)nc1Cl
InChIInChI=1S/C15H16ClNO3S/c1-15(2,3)9-5-7-10(8-6-9)20-14-17-12(16)11(21-14)13(18)19-4/h5-8H,1-4H3
InChIKeyXHLUEXGSRBKCBI-UHFFFAOYSA-N
MW325.82 g/mol
LogP4.67
Rot. Bonds3

About methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate

methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 61057856) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID61057856
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Namemethyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2ccc(C(C)(C)C)cc2)nc1Cl
InChIInChI=1S/C15H16ClNO3S/c1-15(2,3)9-5-7-10(8-6-9)20-14-17-12(16)11(21-14)13(18)19-4/h5-8H,1-4H3
InChIKeyXHLUEXGSRBKCBI-UHFFFAOYSA-N
XLogP4.67
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 133424442
methyl 4-chloro-2-[4-(hydroxymethyl)phenoxy]-1,3-thiazole-5-carboxylate
CID 61228562
methyl 2-(4-bromo-3-methylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 83133098
methyl 4-chloro-2-(3-fluorophenoxy)-1,3-thiazole-5-carboxylate
CID 54915221
methyl 4-chloro-2-(3-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylate
CID 61037210
methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
CID 61037086
methyl 4-chloro-2-(2-methylsulfanylphenoxy)-1,3-thiazole-5-carboxylate
CID 63649663
methyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate
CID 64854826
methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 103588596
4-chloro-2-[4-(2-methoxyethyl)phenoxy]-1,3-thiazole-5-carboxylic acid
CID 80693618
methyl 4-chloro-2-(2-chloro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057861
2-(4-carbamoylphenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80692779

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate (CID 61057856) is methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Oc2ccc(C(C)(C)C)cc2)nc1Cl.
What is the InChIKey of methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is XHLUEXGSRBKCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c1-15(2,3)9-5-7-10(8-6-9)20-14-17-12(16)11(21-14)13(18)19-4/h5-8H,1-4H3.
What are the key properties of methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 325.82 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 61057856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).