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

C17H14ClN3O3S — CID 4122046

IUPAC(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClN3O3S/c18-14-5-2-4-13(10-14)16(22)20-8-7-19-17(20)25-11-12-3-1-6-15(9-12)21(23)24/h1-6,9-10H,7-8,11H2
InChIKeyIZTPGVJIPAOXPC-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.99
Rot. Bonds4

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

(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 4122046) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is (3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID4122046
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClN3O3S/c18-14-5-2-4-13(10-14)16(22)20-8-7-19-17(20)25-11-12-3-1-6-15(9-12)21(23)24/h1-6,9-10H,7-8,11H2
InChIKeyIZTPGVJIPAOXPC-UHFFFAOYSA-N
XLogP3.99
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.99
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
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5161843
[2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3-chlorophenyl)methanone
CID 4190547
2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4568924
[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3-fluorophenyl)methanone
CID 5236621
1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
CID 4624439
[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 4199244
(4-fluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4319518
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 33135080
1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-(3-methylphenyl)ethanone
CID 3412003
(3,4-diethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4061669
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 4122046) is (3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is IZTPGVJIPAOXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c18-14-5-2-4-13(10-14)16(22)20-8-7-19-17(20)25-11-12-3-1-6-15(9-12)21(23)24/h1-6,9-10H,7-8,11H2.
What are the key properties of (3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 375.84 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 4122046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).