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

C17H13Cl2N3O3S — CID 5020276

IUPAC(5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN=C1SCc1ccccc1Cl
InChIInChI=1S/C17H13Cl2N3O3S/c18-12-5-6-15(22(24)25)13(9-12)16(23)21-8-7-20-17(21)26-10-11-3-1-2-4-14(11)19/h1-6,9H,7-8,10H2
InChIKeyCOCQBLYGZAEGIH-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.65
Rot. Bonds4

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

(5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 5020276) has the molecular formula C17H13Cl2N3O3S and a molecular weight of 410.28 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID5020276
Molecular FormulaC17H13Cl2N3O3S
Molecular Weight410.28 g/mol
Exact Mass409.01
IUPAC Name(5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN=C1SCc1ccccc1Cl
InChIInChI=1S/C17H13Cl2N3O3S/c18-12-5-6-15(22(24)25)13(9-12)16(23)21-8-7-20-17(21)26-10-11-3-1-2-4-14(11)19/h1-6,9H,7-8,10H2
InChIKeyCOCQBLYGZAEGIH-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

[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 3568673
(5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4065405
(2,5-dichlorophenyl)-[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4641018
(4-chlorophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5076105
(2-chloro-5-nitrophenyl)-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4123699
(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]-naphthalen-1-ylmethanone
CID 4208332
2-(4-chlorophenyl)-1-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4246907
[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 4078363
1,3-benzodioxol-5-yl-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4685876
[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone
CID 4109174
2-chloro-1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4176375

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 5020276) is (5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN=C1SCc1ccccc1Cl.
What is the InChIKey of (5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is COCQBLYGZAEGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3S/c18-12-5-6-15(22(24)25)13(9-12)16(23)21-8-7-20-17(21)26-10-11-3-1-2-4-14(11)19/h1-6,9H,7-8,10H2.
What are the key properties of (5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)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 (5-chloro-2-nitrophenyl)-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 5020276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).