diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium

C16H24N3O3S+ — CID 6919770

IUPACdiethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium
SMILESCC[NH+](CC)CC[C@H]1SCC(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O3S/c1-3-17(4-2)10-9-16-18(15(20)12-23-16)11-13-7-5-6-8-14(13)19(21)22/h5-8,16H,3-4,9-12H2,1-2H3/p+1/t16-/m1/s1
InChIKeyFNNIVQCCQKTSCF-MRXNPFEDSA-O
MW338.45 g/mol
LogP1.31
Rot. Bonds8

About diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium

diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium (PubChem CID 6919770) has the molecular formula C16H24N3O3S+ and a molecular weight of 338.45 g/mol. Its IUPAC name is diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium
PubChem CID6919770
Molecular FormulaC16H24N3O3S+
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Namediethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium
SMILESCC[NH+](CC)CC[C@H]1SCC(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O3S/c1-3-17(4-2)10-9-16-18(15(20)12-23-16)11-13-7-5-6-8-14(13)19(21)22/h5-8,16H,3-4,9-12H2,1-2H3/p+1/t16-/m1/s1
InChIKeyFNNIVQCCQKTSCF-MRXNPFEDSA-O
XLogP1.31
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.31
H-Bond Donors ≤ 51
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

6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
CID 67229702
methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10850187
6-hydroxy-3,4,4-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
CID 67229575
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 115318541
ethyl-[(2-nitrophenyl)methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8792715
3-methyl-5-[(2-nitrophenyl)methyl]-1,3,5-oxadiazinan-4-one
CID 66709669
(2Z)-3-[(2-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 127048823
3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one
CID 114500416
3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one
CID 166514311
2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83210010
N-[(2-nitrophenyl)methyl]ethanesulfonamide
CID 47372545

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium?
The IUPAC name of diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium (CID 6919770) is diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium is CC[NH+](CC)CC[C@H]1SCC(=O)N1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium?
The InChIKey is FNNIVQCCQKTSCF-MRXNPFEDSA-O. The full InChI is InChI=1S/C16H23N3O3S/c1-3-17(4-2)10-9-16-18(15(20)12-23-16)11-13-7-5-6-8-14(13)19(21)22/h5-8,16H,3-4,9-12H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium?
diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium has a molecular weight of 338.45 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium is sourced from PubChem (CID 6919770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).