(4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide

C13H16N4O4S — CID 136742385

IUPAC(4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide
SMILESC[C@H](N)C(=O)N1CSC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O4S/c1-8(14)13(19)16-7-22-6-11(16)12(18)15-9-2-4-10(5-3-9)17(20)21/h2-5,8,11H,6-7,14H2,1H3,(H,15,18)/t8-,11-/m0/s1
InChIKeyOZAVUSPQXJWZQF-KWQFWETISA-N
MW324.36 g/mol
LogP0.78
Rot. Bonds4

About (4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 136742385) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is (4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide
PubChem CID136742385
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name(4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide
SMILESC[C@H](N)C(=O)N1CSC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O4S/c1-8(14)13(19)16-7-22-6-11(16)12(18)15-9-2-4-10(5-3-9)17(20)21/h2-5,8,11H,6-7,14H2,1H3,(H,15,18)/t8-,11-/m0/s1
InChIKeyOZAVUSPQXJWZQF-KWQFWETISA-N
XLogP0.78
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
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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Related Compounds

(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
(4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide
CID 136742387
3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide
CID 56530411
N-(2-methylpropyl)-3-[2-(4-nitrophenyl)acetyl]-1,3-thiazolidine-4-carboxamide
CID 60609238
(4R)-3-benzoyl-N-(3-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 71889011
N-butan-2-yl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 60609283
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658
1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 77245497
(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 69465411
(4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95155527
(4S)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-N-(4-propan-2-ylphenyl)-1,3-thiazolidine-4-carboxamide
CID 24820077
(4R)-N-(4-fluorophenyl)-3-(5-methylpyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95296252

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide (CID 136742385) is (4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide is C[C@H](N)C(=O)N1CSC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is OZAVUSPQXJWZQF-KWQFWETISA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-8(14)13(19)16-7-22-6-11(16)12(18)15-9-2-4-10(5-3-9)17(20)21/h2-5,8,11H,6-7,14H2,1H3,(H,15,18)/t8-,11-/m0/s1.
What are the key properties of (4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 324.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 136742385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).