(5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one

C16H18ClN3O2S — CID 5469482

IUPAC(5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one
SMILESCSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1CN1CCOCC1
InChIInChI=1S/C16H18ClN3O2S/c1-23-16-18-14(10-12-2-4-13(17)5-3-12)15(21)20(16)11-19-6-8-22-9-7-19/h2-5,10H,6-9,11H2,1H3/b14-10-
InChIKeyABLPJJNIYNCJSN-UVTDQMKNSA-N
MW351.86 g/mol
LogP2.53
Rot. Bonds3

About (5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one

(5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one (PubChem CID 5469482) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one
PubChem CID5469482
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name(5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one
SMILESCSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1CN1CCOCC1
InChIInChI=1S/C16H18ClN3O2S/c1-23-16-18-14(10-12-2-4-13(17)5-3-12)15(21)20(16)11-19-6-8-22-9-7-19/h2-5,10H,6-9,11H2,1H3/b14-10-
InChIKeyABLPJJNIYNCJSN-UVTDQMKNSA-N
XLogP2.53
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one?
The IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one (CID 5469482) is (5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one?
The canonical SMILES for (5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one is CSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1CN1CCOCC1.
What is the InChIKey of (5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one?
The InChIKey is ABLPJJNIYNCJSN-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-23-16-18-14(10-12-2-4-13(17)5-3-12)15(21)20(16)11-19-6-8-22-9-7-19/h2-5,10H,6-9,11H2,1H3/b14-10-.
What are the key properties of (5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one?
(5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one has a molecular weight of 351.86 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-chlorophenyl)methylidene]-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one is sourced from PubChem (CID 5469482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).