(5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one

C21H23ClN2O3S2 — CID 60524550

IUPAC(5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCCCCOCCSC1=N/C(=C/c2cccs2)C(=O)N1c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H23ClN2O3S2/c1-3-4-9-27-10-12-29-21-23-18(14-16-6-5-11-28-16)20(25)24(21)15-7-8-19(26-2)17(22)13-15/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3/b18-14+
InChIKeyKVVAVICOWWADIC-NBVRZTHBSA-N
MW451.01 g/mol
LogP5.70
Rot. Bonds9

About (5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one

(5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 60524550) has the molecular formula C21H23ClN2O3S2 and a molecular weight of 451.01 g/mol. Its IUPAC name is (5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
PubChem CID60524550
Molecular FormulaC21H23ClN2O3S2
Molecular Weight451.01 g/mol
Exact Mass450.08
IUPAC Name(5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCCCCOCCSC1=N/C(=C/c2cccs2)C(=O)N1c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H23ClN2O3S2/c1-3-4-9-27-10-12-29-21-23-18(14-16-6-5-11-28-16)20(25)24(21)15-7-8-19(26-2)17(22)13-15/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3/b18-14+
InChIKeyKVVAVICOWWADIC-NBVRZTHBSA-N
XLogP5.70
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-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 (5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The IUPAC name of (5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 60524550) is (5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one is CCCCOCCSC1=N/C(=C/c2cccs2)C(=O)N1c1ccc(OC)c(Cl)c1.
What is the InChIKey of (5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The InChIKey is KVVAVICOWWADIC-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H23ClN2O3S2/c1-3-4-9-27-10-12-29-21-23-18(14-16-6-5-11-28-16)20(25)24(21)15-7-8-19(26-2)17(22)13-15/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3/b18-14+.
What are the key properties of (5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
(5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 451.01 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2-butoxyethylsulfanyl)-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 60524550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).