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

C25H22N2O2S — CID 3393404

IUPAC[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
SMILESCc1cccc(CSC2=NCCN2C(=O)C2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C25H22N2O2S/c1-17-7-6-8-18(15-17)16-30-25-26-13-14-27(25)24(28)23-19-9-2-4-11-21(19)29-22-12-5-3-10-20(22)23/h2-12,15,23H,13-14,16H2,1H3
InChIKeyXRXBJQQQCPHFEP-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.36
Rot. Bonds3

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

[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 3393404) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID3393404
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
SMILESCc1cccc(CSC2=NCCN2C(=O)C2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C25H22N2O2S/c1-17-7-6-8-18(15-17)16-30-25-26-13-14-27(25)24(28)23-19-9-2-4-11-21(19)29-22-12-5-3-10-20(22)23/h2-12,15,23H,13-14,16H2,1H3
InChIKeyXRXBJQQQCPHFEP-UHFFFAOYSA-N
XLogP5.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
CID 4304297
[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
CID 3613714
[2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone
CID 4067407
furan-2-yl-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5061509
(2-methylphenyl)-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4997936
1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-(3-methylphenyl)ethanone
CID 3412003
(3,4-dimethoxyphenyl)-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5075756
[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 4123698
1-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-(4-phenylphenyl)ethanone
CID 4095625
[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-fluorophenyl)methanone
CID 4283251
(2-ethoxyphenyl)-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4114598
2-naphthalen-2-yloxy-1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 3633687

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone (CID 3393404) is [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone is Cc1cccc(CSC2=NCCN2C(=O)C2c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is XRXBJQQQCPHFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-17-7-6-8-18(15-17)16-30-25-26-13-14-27(25)24(28)23-19-9-2-4-11-21(19)29-22-12-5-3-10-20(22)23/h2-12,15,23H,13-14,16H2,1H3.
What are the key properties of [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone?
[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 414.53 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 3393404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).