[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone

C24H19N3O4S — CID 4123202

IUPAC[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H19N3O4S/c28-23(22-18-8-1-3-10-20(18)31-21-11-4-2-9-19(21)22)26-13-12-25-24(26)32-15-16-6-5-7-17(14-16)27(29)30/h1-11,14,22H,12-13,15H2
InChIKeyNUSQPAADFGPDMZ-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.96
Rot. Bonds4

About [2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone

[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 4123202) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID4123202
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H19N3O4S/c28-23(22-18-8-1-3-10-20(18)31-21-11-4-2-9-19(21)22)26-13-12-25-24(26)32-15-16-6-5-7-17(14-16)27(29)30/h1-11,14,22H,12-13,15H2
InChIKeyNUSQPAADFGPDMZ-UHFFFAOYSA-N
XLogP4.96
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone (CID 4123202) is [2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone is O=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is NUSQPAADFGPDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c28-23(22-18-8-1-3-10-20(18)31-21-11-4-2-9-19(21)22)26-13-12-25-24(26)32-15-16-6-5-7-17(14-16)27(29)30/h1-11,14,22H,12-13,15H2.
What are the key properties of [2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 445.50 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 4123202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).