ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate

C16H17IN2O5S — CID 3373626

IUPACethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=C2SC(N)=NC2=O)cc1OCC
InChIInChI=1S/C16H17IN2O5S/c1-3-22-11-6-9(7-12-15(21)19-16(18)25-12)5-10(17)14(11)24-8-13(20)23-4-2/h5-7H,3-4,8H2,1-2H3,(H2,18,19,21)
InChIKeyNCUPQKUODLMLRE-UHFFFAOYSA-N
MW476.29 g/mol
LogP2.56
Rot. Bonds7

About ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate

ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 3373626) has the molecular formula C16H17IN2O5S and a molecular weight of 476.29 g/mol. Its IUPAC name is ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
PubChem CID3373626
Molecular FormulaC16H17IN2O5S
Molecular Weight476.29 g/mol
Exact Mass475.99
IUPAC Nameethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=C2SC(N)=NC2=O)cc1OCC
InChIInChI=1S/C16H17IN2O5S/c1-3-22-11-6-9(7-12-15(21)19-16(18)25-12)5-10(17)14(11)24-8-13(20)23-4-2/h5-7H,3-4,8H2,1-2H3,(H2,18,19,21)
InChIKeyNCUPQKUODLMLRE-UHFFFAOYSA-N
XLogP2.56
TPSA100.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 16634310
(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one
CID 1369204
2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 4284194
ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126078482
ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126251122
ethyl 2-[4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126195252
N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032322
2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 4576742
ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126218912
2-amino-5-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2901471
ethyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
CID 126102091
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668137

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate (CID 3373626) is ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate is CCOC(=O)COc1c(I)cc(C=C2SC(N)=NC2=O)cc1OCC.
What is the InChIKey of ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate?
The InChIKey is NCUPQKUODLMLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O5S/c1-3-22-11-6-9(7-12-15(21)19-16(18)25-12)5-10(17)14(11)24-8-13(20)23-4-2/h5-7H,3-4,8H2,1-2H3,(H2,18,19,21).
What are the key properties of ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate?
ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 476.29 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 3373626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).