(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate

C14H15N2O5S- — CID 6928410

IUPAC(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCC(=O)N1[C@@H](C(=O)[O-])C(C)(C)S[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O5S/c1-8(17)15-11(13(18)19)14(2,3)22-12(15)9-4-6-10(7-5-9)16(20)21/h4-7,11-12H,1-3H3,(H,18,19)/p-1/t11-,12-/m0/s1
InChIKeyNFMGOYWXMFHNAO-RYUDHWBXSA-M
MW323.35 g/mol
LogP1.09
Rot. Bonds3

About (2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate

(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 6928410) has the molecular formula C14H15N2O5S- and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID6928410
Molecular FormulaC14H15N2O5S-
Molecular Weight323.35 g/mol
Exact Mass323.07
IUPAC Name(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCC(=O)N1[C@@H](C(=O)[O-])C(C)(C)S[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O5S/c1-8(17)15-11(13(18)19)14(2,3)22-12(15)9-4-6-10(7-5-9)16(20)21/h4-7,11-12H,1-3H3,(H,18,19)/p-1/t11-,12-/m0/s1
InChIKeyNFMGOYWXMFHNAO-RYUDHWBXSA-M
XLogP1.09
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.09
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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Related Compounds

3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 3850217
(2S,4R)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6928356
(2S,4S)-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6928361
[(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-yl] hydrogen carbonate
CID 70462560
(3S,7aR)-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate
CID 102470659
(4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54437898
(2S,5R)-3,3,6-trimethyl-6-[[2-(4-nitrophenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54554375
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
[(3S,5S)-3,5-dimethylmorpholin-4-yl]-(4-nitrophenyl)methanone
CID 40622070
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
4-[(2S)-2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
CID 40546373

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate (CID 6928410) is (2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate is CC(=O)N1[C@@H](C(=O)[O-])C(C)(C)S[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is NFMGOYWXMFHNAO-RYUDHWBXSA-M. The full InChI is InChI=1S/C14H16N2O5S/c1-8(17)15-11(13(18)19)14(2,3)22-12(15)9-4-6-10(7-5-9)16(20)21/h4-7,11-12H,1-3H3,(H,18,19)/p-1/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate?
(2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-3-acetyl-5,5-dimethyl-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 6928410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).