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

C13H11ClN2O4S — CID 133424442

IUPACmethyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2ccc(NC(C)=O)cc2)nc1Cl
InChIInChI=1S/C13H11ClN2O4S/c1-7(17)15-8-3-5-9(6-4-8)20-13-16-11(14)10(21-13)12(18)19-2/h3-6H,1-2H3,(H,15,17)
InChIKeyDCNNRASIICUDEH-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.33
Rot. Bonds4

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

methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 133424442) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID133424442
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Namemethyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2ccc(NC(C)=O)cc2)nc1Cl
InChIInChI=1S/C13H11ClN2O4S/c1-7(17)15-8-3-5-9(6-4-8)20-13-16-11(14)10(21-13)12(18)19-2/h3-6H,1-2H3,(H,15,17)
InChIKeyDCNNRASIICUDEH-UHFFFAOYSA-N
XLogP3.33
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 61057856
methyl 4-chloro-2-[4-(hydroxymethyl)phenoxy]-1,3-thiazole-5-carboxylate
CID 61228562
methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
CID 60844924
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-methylsulfanylphenoxy)-1,3-thiazole-5-carboxylate
CID 63649663
methyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate
CID 64854826
methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
CID 61037086
methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 103588596
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate (CID 133424442) is methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Oc2ccc(NC(C)=O)cc2)nc1Cl.
What is the InChIKey of methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is DCNNRASIICUDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-7(17)15-8-3-5-9(6-4-8)20-13-16-11(14)10(21-13)12(18)19-2/h3-6H,1-2H3,(H,15,17).
What are the key properties of methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 326.76 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133424442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).