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

C24H19N3O4S — CID 4581078

IUPAC[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19N3O4S/c28-23(22-18-5-1-3-7-20(18)31-21-8-4-2-6-19(21)22)26-14-13-25-24(26)32-15-16-9-11-17(12-10-16)27(29)30/h1-12,22H,13-15H2
InChIKeyGHCSNHXWPNEZMH-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.96
Rot. Bonds4

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

[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 4581078) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID4581078
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19N3O4S/c28-23(22-18-5-1-3-7-20(18)31-21-8-4-2-6-19(21)22)26-14-13-25-24(26)32-15-16-9-11-17(12-10-16)27(29)30/h1-12,22H,13-15H2
InChIKeyGHCSNHXWPNEZMH-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-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone (CID 4581078) is [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone is O=C(C1c2ccccc2Oc2ccccc21)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is GHCSNHXWPNEZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c28-23(22-18-5-1-3-7-20(18)31-21-8-4-2-6-19(21)22)26-14-13-25-24(26)32-15-16-9-11-17(12-10-16)27(29)30/h1-12,22H,13-15H2.
What are the key properties of [2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
[2-[(4-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-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 4581078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).