2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide

C21H22ClN3O4S — CID 2607834

IUPAC2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H22ClN3O4S/c1-4-24(5-2)19(26)13-30-21-23-17(12-15-7-6-10-29-15)20(27)25(21)14-8-9-18(28-3)16(22)11-14/h6-12H,4-5,13H2,1-3H3/b17-12+
InChIKeyLYADTDZOYMGHCZ-SFQUDFHCSA-N
MW447.94 g/mol
LogP4.29
Rot. Bonds7

About 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide

2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide (PubChem CID 2607834) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide
PubChem CID2607834
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H22ClN3O4S/c1-4-24(5-2)19(26)13-30-21-23-17(12-15-7-6-10-29-15)20(27)25(21)14-8-9-18(28-3)16(22)11-14/h6-12H,4-5,13H2,1-3H3/b17-12+
InChIKeyLYADTDZOYMGHCZ-SFQUDFHCSA-N
XLogP4.29
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide (CID 2607834) is 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide?
The InChIKey is LYADTDZOYMGHCZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-4-24(5-2)19(26)13-30-21-23-17(12-15-7-6-10-29-15)20(27)25(21)14-8-9-18(28-3)16(22)11-14/h6-12H,4-5,13H2,1-3H3/b17-12+.
What are the key properties of 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide?
2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide has a molecular weight of 447.94 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 2607834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).