(5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one

C19H16ClN3O4S — CID 6051293

IUPAC(5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
SMILESCSC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1CCOc1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O4S/c1-28-19-21-17(11-13-5-7-15(8-6-13)23(25)26)18(24)22(19)9-10-27-16-4-2-3-14(20)12-16/h2-8,11-12H,9-10H2,1H3/b17-11-
InChIKeyIDCFRISSQLLGOU-BOPFTXTBSA-N
MW417.87 g/mol
LogP4.23
Rot. Bonds6

About (5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one

(5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one (PubChem CID 6051293) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is (5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
PubChem CID6051293
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name(5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
SMILESCSC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1CCOc1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O4S/c1-28-19-21-17(11-13-5-7-15(8-6-13)23(25)26)18(24)22(19)9-10-27-16-4-2-3-14(20)12-16/h2-8,11-12H,9-10H2,1H3/b17-11-
InChIKeyIDCFRISSQLLGOU-BOPFTXTBSA-N
XLogP4.23
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one (CID 6051293) is (5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one is CSC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1CCOc1cccc(Cl)c1.
What is the InChIKey of (5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The InChIKey is IDCFRISSQLLGOU-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-28-19-21-17(11-13-5-7-15(8-6-13)23(25)26)18(24)22(19)9-10-27-16-4-2-3-14(20)12-16/h2-8,11-12H,9-10H2,1H3/b17-11-.
What are the key properties of (5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
(5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one has a molecular weight of 417.87 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(3-chlorophenoxy)ethyl]-2-methylsulfanyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 6051293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).