ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate

C14H14ClN3O3 — CID 136739955

IUPACethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate
SMILESCCOC(=O)C/N=C1\NC(=O)/C(=C/c2cccc(Cl)c2)N1
InChIInChI=1S/C14H14ClN3O3/c1-2-21-12(19)8-16-14-17-11(13(20)18-14)7-9-4-3-5-10(15)6-9/h3-7H,2,8H2,1H3,(H2,16,17,18,20)/b11-7-
InChIKeyMZVGTUHYRSEWQQ-XFFZJAGNSA-N
MW307.74 g/mol
LogP1.32
Rot. Bonds4

About ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate

ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate (PubChem CID 136739955) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate
PubChem CID136739955
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Nameethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate
SMILESCCOC(=O)C/N=C1\NC(=O)/C(=C/c2cccc(Cl)c2)N1
InChIInChI=1S/C14H14ClN3O3/c1-2-21-12(19)8-16-14-17-11(13(20)18-14)7-9-4-3-5-10(15)6-9/h3-7H,2,8H2,1H3,(H2,16,17,18,20)/b11-7-
InChIKeyMZVGTUHYRSEWQQ-XFFZJAGNSA-N
XLogP1.32
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
(5E)-2-ethylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]imidazolidin-4-one
CID 136694831
ethyl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641608
ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
CID 14812496
ethyl 2-[[2-(3-chlorophenyl)acetyl]-methylamino]acetate
CID 60615788
ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate
CID 54712850
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
ethyl (2S)-2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 7296882
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate
CID 132542519

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate?
The IUPAC name of ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate (CID 136739955) is ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate is CCOC(=O)C/N=C1\NC(=O)/C(=C/c2cccc(Cl)c2)N1.
What is the InChIKey of ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate?
The InChIKey is MZVGTUHYRSEWQQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-2-21-12(19)8-16-14-17-11(13(20)18-14)7-9-4-3-5-10(15)6-9/h3-7H,2,8H2,1H3,(H2,16,17,18,20)/b11-7-.
What are the key properties of ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate?
ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate has a molecular weight of 307.74 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]acetate is sourced from PubChem (CID 136739955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).