(2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid

C17H14N2O6S — CID 7280906

IUPAC(2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(Oc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O6S/c20-16(21)14-9-26-15(18-14)10-3-7-13(8-4-10)25-17(22)11-1-5-12(6-2-11)19(23)24/h1-8,14-15,18H,9H2,(H,20,21)/t14-,15-/m0/s1
InChIKeyCCTDWUJMYXFBBE-GJZGRUSLSA-N
MW374.37 g/mol
LogP2.60
Rot. Bonds5

About (2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid

(2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 7280906) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is (2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID7280906
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name(2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(Oc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O6S/c20-16(21)14-9-26-15(18-14)10-3-7-13(8-4-10)25-17(22)11-1-5-12(6-2-11)19(23)24/h1-8,14-15,18H,9H2,(H,20,21)/t14-,15-/m0/s1
InChIKeyCCTDWUJMYXFBBE-GJZGRUSLSA-N
XLogP2.60
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997
(2R,4S)-2-[4-(furan-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7045930
ethyl (2R,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000704
(2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7018530
(2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7280907
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 671609
(4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid
CID 107773985
2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 4118392
[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate
CID 57236500

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid (CID 7280906) is (2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid is O=C(Oc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CCTDWUJMYXFBBE-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H14N2O6S/c20-16(21)14-9-26-15(18-14)10-3-7-13(8-4-10)25-17(22)11-1-5-12(6-2-11)19(23)24/h1-8,14-15,18H,9H2,(H,20,21)/t14-,15-/m0/s1.
What are the key properties of (2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 374.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 7280906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).