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

C17H13ClFN3O3S — CID 4123699

IUPAC(2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN=C1SCc1ccccc1F
InChIInChI=1S/C17H13ClFN3O3S/c18-14-6-5-12(22(24)25)9-13(14)16(23)21-8-7-20-17(21)26-10-11-3-1-2-4-15(11)19/h1-6,9H,7-8,10H2
InChIKeyLXEIKIGBCGJVTO-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.13
Rot. Bonds4

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

(2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 4123699) has the molecular formula C17H13ClFN3O3S and a molecular weight of 393.83 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID4123699
Molecular FormulaC17H13ClFN3O3S
Molecular Weight393.83 g/mol
Exact Mass393.04
IUPAC Name(2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN=C1SCc1ccccc1F
InChIInChI=1S/C17H13ClFN3O3S/c18-14-6-5-12(22(24)25)9-13(14)16(23)21-8-7-20-17(21)26-10-11-3-1-2-4-15(11)19/h1-6,9H,7-8,10H2
InChIKeyLXEIKIGBCGJVTO-UHFFFAOYSA-N
XLogP4.13
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.13
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

(2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4186222
(5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5020276
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 3568673
2-(4-chlorophenoxy)-1-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one
CID 4688052
[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 4078363
(4-chlorophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5076105
(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
2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4568924
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287
2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
(5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4065405

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 4123699) is (2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN=C1SCc1ccccc1F.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is LXEIKIGBCGJVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3S/c18-14-6-5-12(22(24)25)9-13(14)16(23)21-8-7-20-17(21)26-10-11-3-1-2-4-15(11)19/h1-6,9H,7-8,10H2.
What are the key properties of (2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 393.83 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 4123699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).