ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate

C17H14Cl2N2O4S — CID 2744698

IUPACethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1-c1csc(COc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C17H14Cl2N2O4S/c1-3-23-17(22)16-15(9(2)25-21-16)13-8-26-14(20-13)7-24-12-5-10(18)4-11(19)6-12/h4-6,8H,3,7H2,1-2H3
InChIKeyDRLFBRQYXGLABN-UHFFFAOYSA-N
MW413.28 g/mol
LogP5.17
Rot. Bonds6

About ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate

ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 2744698) has the molecular formula C17H14Cl2N2O4S and a molecular weight of 413.28 g/mol. Its IUPAC name is ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID2744698
Molecular FormulaC17H14Cl2N2O4S
Molecular Weight413.28 g/mol
Exact Mass412.01
IUPAC Nameethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1-c1csc(COc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C17H14Cl2N2O4S/c1-3-23-17(22)16-15(9(2)25-21-16)13-8-26-14(20-13)7-24-12-5-10(18)4-11(19)6-12/h4-6,8H,3,7H2,1-2H3
InChIKeyDRLFBRQYXGLABN-UHFFFAOYSA-N
XLogP5.17
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.28
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate (CID 2744698) is ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C)c1-c1csc(COc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is DRLFBRQYXGLABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4S/c1-3-23-17(22)16-15(9(2)25-21-16)13-8-26-14(20-13)7-24-12-5-10(18)4-11(19)6-12/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate?
ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 413.28 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 2744698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).