ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate

C15H13Cl3N2O4S — CID 2204235

IUPACethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C15H13Cl3N2O4S/c1-2-23-14(22)3-8-7-25-15(19-8)20-13(21)6-24-12-5-10(17)9(16)4-11(12)18/h4-5,7H,2-3,6H2,1H3,(H,19,20,21)
InChIKeyBZHWZVWQQFCJPM-UHFFFAOYSA-N
MW423.71 g/mol
LogP4.23
Rot. Bonds7

About ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 2204235) has the molecular formula C15H13Cl3N2O4S and a molecular weight of 423.71 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID2204235
Molecular FormulaC15H13Cl3N2O4S
Molecular Weight423.71 g/mol
Exact Mass421.97
IUPAC Nameethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C15H13Cl3N2O4S/c1-2-23-14(22)3-8-7-25-15(19-8)20-13(21)6-24-12-5-10(17)9(16)4-11(12)18/h4-5,7H,2-3,6H2,1H3,(H,19,20,21)
InChIKeyBZHWZVWQQFCJPM-UHFFFAOYSA-N
XLogP4.23
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.71
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 3368386
ethyl 2-[2-[[2-(2-propoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18129539
ethyl 2-[2-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 28913234
ethyl 2-[2-[[2-(4-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 3826746
ethyl 2-[2-[[2-(3-ethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2062144
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
methyl 2-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 38986380
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate
CID 55490384
ethyl 2-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 75176428
ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2348497
ethyl 2-[2-[[2-[2-(1H-imidazol-5-yl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 87315179

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 2204235) is ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)n1.
What is the InChIKey of ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is BZHWZVWQQFCJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2O4S/c1-2-23-14(22)3-8-7-25-15(19-8)20-13(21)6-24-12-5-10(17)9(16)4-11(12)18/h4-5,7H,2-3,6H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 423.71 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2204235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).