ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate

C13H12ClNO3S — CID 2743884

IUPACethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COc2ccccc2Cl)n1
InChIInChI=1S/C13H12ClNO3S/c1-2-17-13(16)10-8-19-12(15-10)7-18-11-6-4-3-5-9(11)14/h3-6,8H,2,7H2,1H3
InChIKeyIOTLOUSUXAJYDX-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.55
Rot. Bonds5

About ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 2743884) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate
PubChem CID2743884
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Nameethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COc2ccccc2Cl)n1
InChIInChI=1S/C13H12ClNO3S/c1-2-17-13(16)10-8-19-12(15-10)7-18-11-6-4-3-5-9(11)14/h3-6,8H,2,7H2,1H3
InChIKeyIOTLOUSUXAJYDX-UHFFFAOYSA-N
XLogP3.55
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate (CID 2743884) is ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(COc2ccccc2Cl)n1.
What is the InChIKey of ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IOTLOUSUXAJYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-2-17-13(16)10-8-19-12(15-10)7-18-11-6-4-3-5-9(11)14/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 297.76 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2743884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).