(5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone

C18H13ClF3N3O3S — CID 4065405

IUPAC(5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN=C1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13ClF3N3O3S/c19-13-5-6-15(25(27)28)14(9-13)16(26)24-8-7-23-17(24)29-10-11-1-3-12(4-2-11)18(20,21)22/h1-6,9H,7-8,10H2
InChIKeyYGJYVZACXCICFG-UHFFFAOYSA-N
MW443.83 g/mol
LogP5.01
Rot. Bonds4

About (5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone

(5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 4065405) has the molecular formula C18H13ClF3N3O3S and a molecular weight of 443.83 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID4065405
Molecular FormulaC18H13ClF3N3O3S
Molecular Weight443.83 g/mol
Exact Mass443.03
IUPAC Name(5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN=C1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13ClF3N3O3S/c19-13-5-6-15(25(27)28)14(9-13)16(26)24-8-7-23-17(24)29-10-11-1-3-12(4-2-11)18(20,21)22/h1-6,9H,7-8,10H2
InChIKeyYGJYVZACXCICFG-UHFFFAOYSA-N
XLogP5.01
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.83
LogP ≤ 55.01
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-chlorophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 3644391
(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]-(2-methyl-3-nitrophenyl)methanone
CID 3568673
(2-ethoxyphenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 3442350
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5161843
(2,5-dichlorophenyl)-[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4641018
(4-chlorophenyl)-[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4109173
2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4181103
(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4122046
(4-fluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4319518
5-chloro-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684275

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 4065405) is (5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN=C1SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is YGJYVZACXCICFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3S/c19-13-5-6-15(25(27)28)14(9-13)16(26)24-8-7-23-17(24)29-10-11-1-3-12(4-2-11)18(20,21)22/h1-6,9H,7-8,10H2.
What are the key properties of (5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 443.83 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 4065405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).