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

C17H15ClN2O4S — CID 2745407

IUPACethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1-c1csc(COc2cccc(Cl)c2)n1
InChIInChI=1S/C17H15ClN2O4S/c1-3-22-17(21)15-10(2)20-24-16(15)13-9-25-14(19-13)8-23-12-6-4-5-11(18)7-12/h4-7,9H,3,8H2,1-2H3
InChIKeyXVLITWNCCSKNDQ-UHFFFAOYSA-N
MW378.84 g/mol
LogP4.52
Rot. Bonds6

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

ethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2745407) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is ethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID2745407
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Nameethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1-c1csc(COc2cccc(Cl)c2)n1
InChIInChI=1S/C17H15ClN2O4S/c1-3-22-17(21)15-10(2)20-24-16(15)13-9-25-14(19-13)8-23-12-6-4-5-11(18)7-12/h4-7,9H,3,8H2,1-2H3
InChIKeyXVLITWNCCSKNDQ-UHFFFAOYSA-N
XLogP4.52
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate (CID 2745407) is ethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(C)noc1-c1csc(COc2cccc(Cl)c2)n1.
What is the InChIKey of ethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is XVLITWNCCSKNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-3-22-17(21)15-10(2)20-24-16(15)13-9-25-14(19-13)8-23-12-6-4-5-11(18)7-12/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate?
ethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 378.84 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2745407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).