[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone

C22H18N2O3S — CID 2225955

IUPAC[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C22H18N2O3S/c25-21(16-6-9-17(10-7-16)24(26)27)23-12-13-28-22(23)19-11-8-15-5-4-14-2-1-3-18(19)20(14)15/h1-3,6-11,22H,4-5,12-13H2/t22-/m1/s1
InChIKeyDIRZDYWWPRMLKK-JOCHJYFZSA-N
MW390.46 g/mol
LogP4.73
Rot. Bonds3

About [(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone

[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone (PubChem CID 2225955) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is [(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
PubChem CID2225955
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C22H18N2O3S/c25-21(16-6-9-17(10-7-16)24(26)27)23-12-13-28-22(23)19-11-8-15-5-4-14-2-1-3-18(19)20(14)15/h1-3,6-11,22H,4-5,12-13H2/t22-/m1/s1
InChIKeyDIRZDYWWPRMLKK-JOCHJYFZSA-N
XLogP4.73
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1118464
(4-nitrophenyl)-(2-pyridin-3-yl-1,3-thiazolidin-3-yl)methanone
CID 5180105
3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid
CID 3995386
[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 3257752
(4aR,8aR)-6-bromo-3-[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidine-3-carbonyl]-4a,8a-dihydrochromen-2-one
CID 2225888
[(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone
CID 1024667
(4-bromophenyl)-[(2S)-2-(2,3-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 7400369
(2S)-2-(5,6-dihydro-4H-phenalen-1-yl)-3-methylsulfonyl-1,3-thiazolidine
CID 949906
[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-nitrophenyl)methanone
CID 8948751
N-(1,2-dihydroacenaphthylen-5-yl)-2-(4-nitrophenyl)acetamide
CID 23875149
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
CID 13112672

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone (CID 2225955) is [(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2.
What is the InChIKey of [(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The InChIKey is DIRZDYWWPRMLKK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18N2O3S/c25-21(16-6-9-17(10-7-16)24(26)27)23-12-13-28-22(23)19-11-8-15-5-4-14-2-1-3-18(19)20(14)15/h1-3,6-11,22H,4-5,12-13H2/t22-/m1/s1.
What are the key properties of [(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone has a molecular weight of 390.46 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 2225955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).