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

C17H13Cl2N3O3S — CID 4186222

IUPAC(2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13Cl2N3O3S/c18-12-4-5-15(19)14(9-12)16(23)21-7-6-20-17(21)26-10-11-2-1-3-13(8-11)22(24)25/h1-5,8-9H,6-7,10H2
InChIKeyOGOPWTDXBPDEQL-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.65
Rot. Bonds4

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

(2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 4186222) has the molecular formula C17H13Cl2N3O3S and a molecular weight of 410.28 g/mol. Its IUPAC name is (2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID4186222
Molecular FormulaC17H13Cl2N3O3S
Molecular Weight410.28 g/mol
Exact Mass409.01
IUPAC Name(2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13Cl2N3O3S/c18-12-4-5-15(19)14(9-12)16(23)21-7-6-20-17(21)26-10-11-2-1-3-13(8-11)22(24)25/h1-5,8-9H,6-7,10H2
InChIKeyOGOPWTDXBPDEQL-UHFFFAOYSA-N
XLogP4.65
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.65
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

(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4122046
(2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4123699
(5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5020276
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5161843
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 3568673
2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4568924
(5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4065405
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4181103
1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
CID 4624439
(2-bromophenyl)-[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4537201
1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-(3-methylphenyl)ethanone
CID 3412003

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 4186222) is (2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is O=C(c1cc(Cl)ccc1Cl)N1CCN=C1SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is OGOPWTDXBPDEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3S/c18-12-4-5-15(19)14(9-12)16(23)21-7-6-20-17(21)26-10-11-2-1-3-13(8-11)22(24)25/h1-5,8-9H,6-7,10H2.
What are the key properties of (2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 410.28 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 4186222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).