2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid

C18H15N3O4 — CID 136680364

IUPAC2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1ccc(/C=C2\N/C(=N/c3ccccc3C(=O)O)NC2=O)cc1
InChIInChI=1S/C18H15N3O4/c1-25-12-8-6-11(7-9-12)10-15-16(22)21-18(20-15)19-14-5-3-2-4-13(14)17(23)24/h2-10H,1H3,(H,23,24)(H2,19,20,21,22)/b15-10-
InChIKeyRSCLVMBFENHVBR-GDNBJRDFSA-N
MW337.34 g/mol
LogP2.14
Rot. Bonds4

About 2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid

2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid (PubChem CID 136680364) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid
PubChem CID136680364
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1ccc(/C=C2\N/C(=N/c3ccccc3C(=O)O)NC2=O)cc1
InChIInChI=1S/C18H15N3O4/c1-25-12-8-6-11(7-9-12)10-15-16(22)21-18(20-15)19-14-5-3-2-4-13(14)17(23)24/h2-10H,1H3,(H,23,24)(H2,19,20,21,22)/b15-10-
InChIKeyRSCLVMBFENHVBR-GDNBJRDFSA-N
XLogP2.14
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.14
H-Bond Donors ≤ 53
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

2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523492
2-[[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135522742
2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135941379
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135522740
2-(2-fluorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486755
5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135536014
(5E)-3-(benzyliminomethyl)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]pyrrol-2-one
CID 135802020
3,5-bis[(4-methoxyphenyl)methylidene]pyrrolidine-2,4-dione
CID 2882053
(6R)-3-[(4-methoxyphenyl)methylidene]-6-methylpiperazine-2,5-dione
CID 905014
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828
methyl 5-[(4-methoxyphenyl)methylidene]-2-methylidene-4-oxopyrrolidine-3-carboxylate
CID 3480313
methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate
CID 12619210

Frequently Asked Questions

What is the IUPAC name of 2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid (CID 136680364) is 2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid is COc1ccc(/C=C2\N/C(=N/c3ccccc3C(=O)O)NC2=O)cc1.
What is the InChIKey of 2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is RSCLVMBFENHVBR-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-25-12-8-6-11(7-9-12)10-15-16(22)21-18(20-15)19-14-5-3-2-4-13(14)17(23)24/h2-10H,1H3,(H,23,24)(H2,19,20,21,22)/b15-10-.
What are the key properties of 2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid?
2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 337.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 136680364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).