3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one

C19H17ClN2O3S2 — CID 71954602

IUPAC3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3cccs3)N=C2SC(C)C(C)=O)cc1Cl
InChIInChI=1S/C19H17ClN2O3S2/c1-11(23)12(2)27-19-21-16(10-14-5-4-8-26-14)18(24)22(19)13-6-7-17(25-3)15(20)9-13/h4-10,12H,1-3H3
InChIKeyFOQMOQOFJUGZKE-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.86
Rot. Bonds5

About 3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one

3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 71954602) has the molecular formula C19H17ClN2O3S2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
PubChem CID71954602
Molecular FormulaC19H17ClN2O3S2
Molecular Weight420.94 g/mol
Exact Mass420.04
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3cccs3)N=C2SC(C)C(C)=O)cc1Cl
InChIInChI=1S/C19H17ClN2O3S2/c1-11(23)12(2)27-19-21-16(10-14-5-4-8-26-14)18(24)22(19)13-6-7-17(25-3)15(20)9-13/h4-10,12H,1-3H3
InChIKeyFOQMOQOFJUGZKE-UHFFFAOYSA-N
XLogP4.86
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 71954602) is 3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one is COc1ccc(N2C(=O)C(=Cc3cccs3)N=C2SC(C)C(C)=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The InChIKey is FOQMOQOFJUGZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S2/c1-11(23)12(2)27-19-21-16(10-14-5-4-8-26-14)18(24)22(19)13-6-7-17(25-3)15(20)9-13/h4-10,12H,1-3H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 420.94 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 71954602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).