2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid

C14H13ClN2O5S — CID 4284194

IUPAC2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=C2SC(N)=NC2=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C14H13ClN2O5S/c1-2-21-9-4-7(5-10-13(20)17-14(16)23-10)3-8(15)12(9)22-6-11(18)19/h3-5H,2,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyZIYGICGKBAVFLH-UHFFFAOYSA-N
MW356.79 g/mol
LogP2.13
Rot. Bonds6

About 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid

2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid (PubChem CID 4284194) has the molecular formula C14H13ClN2O5S and a molecular weight of 356.79 g/mol. Its IUPAC name is 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid
PubChem CID4284194
Molecular FormulaC14H13ClN2O5S
Molecular Weight356.79 g/mol
Exact Mass356.02
IUPAC Name2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=C2SC(N)=NC2=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C14H13ClN2O5S/c1-2-21-9-4-7(5-10-13(20)17-14(16)23-10)3-8(15)12(9)22-6-11(18)19/h3-5H,2,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyZIYGICGKBAVFLH-UHFFFAOYSA-N
XLogP2.13
TPSA111.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 5350257
2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2895595
(5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 30851675
ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3373626
(5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 6057768
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 2174580
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate
CID 1311319
ethyl 2-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 16634310
2-[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 2290359
2-[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137075028
(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one
CID 1369204
(5E)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1214086

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid (CID 4284194) is 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid is CCOc1cc(C=C2SC(N)=NC2=O)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid?
The InChIKey is ZIYGICGKBAVFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5S/c1-2-21-9-4-7(5-10-13(20)17-14(16)23-10)3-8(15)12(9)22-6-11(18)19/h3-5H,2,6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid?
2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid has a molecular weight of 356.79 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 4284194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).