2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid

C16H17N3O4S — CID 137349808

IUPAC2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid
SMILES[H]/N=C(\CCSC)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O
InChIInChI=1S/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,17,20H,6-7,9H2,1H3,(H,21,22)/b13-8-,17-12+
InChIKeyQMTDZFYJRUOYRB-VGKJPCQPSA-N
MW347.40 g/mol
LogP1.83
Rot. Bonds7

About 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid

2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid (PubChem CID 137349808) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid
PubChem CID137349808
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid
SMILES[H]/N=C(\CCSC)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O
InChIInChI=1S/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,17,20H,6-7,9H2,1H3,(H,21,22)/b13-8-,17-12+
InChIKeyQMTDZFYJRUOYRB-VGKJPCQPSA-N
XLogP1.83
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid
CID 137350180
4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447285
2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 12536181
4-((4-Chlorophenyl)methylene)-5-oxo-2-selenoxo-1-imidazolidineacetic acid
CID 6435390
(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-methylimidazol-4-one
CID 102017980
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-dimethyl(213C)imidazol-4-one
CID 101181572
(3Z)-1-hydroxy-3-[(4-hydroxyphenyl)methylidene]-5-methylpyrazine-2,6-dione
CID 102336927
4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447270
tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475652
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-[(E)-prop-1-enyl]imidazol-4-one
CID 70809012
3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
CID 53270288

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid?
The IUPAC name of 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid (CID 137349808) is 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid is [H]/N=C(\CCSC)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid?
The InChIKey is QMTDZFYJRUOYRB-VGKJPCQPSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,17,20H,6-7,9H2,1H3,(H,21,22)/b13-8-,17-12+.
What are the key properties of 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid?
2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid has a molecular weight of 347.40 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxoimidazol-1-yl]acetic acid is sourced from PubChem (CID 137349808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).