ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

C14H13ClN2O4S — CID 138388076

IUPACethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(Cl)ccc2OCC(=O)OCC)S1
InChIInChI=1S/C14H13ClN2O4S/c1-2-20-12(18)7-21-10-4-3-9(15)5-8(10)6-11-13(19)17-14(16)22-11/h3-6H,2,7H2,1H3,(H2,16,17,19)/b11-6-
InChIKeyPMIPMSQOJMMQDU-WDZFZDKYSA-N
MW340.79 g/mol
LogP2.42
Rot. Bonds5

About ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 138388076) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
PubChem CID138388076
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Nameethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(Cl)ccc2OCC(=O)OCC)S1
InChIInChI=1S/C14H13ClN2O4S/c1-2-20-12(18)7-21-10-4-3-9(15)5-8(10)6-11-13(19)17-14(16)22-11/h3-6H,2,7H2,1H3,(H2,16,17,19)/b11-6-
InChIKeyPMIPMSQOJMMQDU-WDZFZDKYSA-N
XLogP2.42
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_D(8)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 138388065
(5Z)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792400
5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127950
ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2859512
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 156601276
(5Z)-5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 138388084
ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate
CID 126105519
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171363212
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154804392
ethyl 2-[2-bromo-4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137140598
5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128915
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 138388076) is ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is [H]/N=C1\NC(=O)/C(=C/c2cc(Cl)ccc2OCC(=O)OCC)S1.
What is the InChIKey of ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is PMIPMSQOJMMQDU-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-2-20-12(18)7-21-10-4-3-9(15)5-8(10)6-11-13(19)17-14(16)22-11/h3-6H,2,7H2,1H3,(H2,16,17,19)/b11-6-.
What are the key properties of ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 340.79 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 138388076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).