[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone

C18H15Cl2N3O3S — CID 3568673

IUPAC[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCN=C2SCc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H15Cl2N3O3S/c1-11-14(3-2-4-16(11)23(25)26)17(24)22-8-7-21-18(22)27-10-12-5-6-13(19)9-15(12)20/h2-6,9H,7-8,10H2,1H3
InChIKeyJEMHHBWNQCCNMY-UHFFFAOYSA-N
MW424.31 g/mol
LogP4.96
Rot. Bonds4

About [2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone

[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 3568673) has the molecular formula C18H15Cl2N3O3S and a molecular weight of 424.31 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID3568673
Molecular FormulaC18H15Cl2N3O3S
Molecular Weight424.31 g/mol
Exact Mass423.02
IUPAC Name[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCN=C2SCc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H15Cl2N3O3S/c1-11-14(3-2-4-16(11)23(25)26)17(24)22-8-7-21-18(22)27-10-12-5-6-13(19)9-15(12)20/h2-6,9H,7-8,10H2,1H3
InChIKeyJEMHHBWNQCCNMY-UHFFFAOYSA-N
XLogP4.96
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5020276
(2,5-dichlorophenyl)-[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4641018
(2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4186222
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methoxyphenyl)methanone
CID 4156093
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4585998
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-fluorophenyl)methanone
CID 4197618
(5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4065405
(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4122046
[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-fluorophenyl)methanone
CID 4283251
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-ethoxynaphthalen-1-yl)methanone
CID 4675099
(4-chlorophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5076105
[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 4078363

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 3568673) is [2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2CCN=C2SCc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is JEMHHBWNQCCNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3S/c1-11-14(3-2-4-16(11)23(25)26)17(24)22-8-7-21-18(22)27-10-12-5-6-13(19)9-15(12)20/h2-6,9H,7-8,10H2,1H3.
What are the key properties of [2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 424.31 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 3568673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).