(2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate

C17H14N2O6S — CID 7280907

IUPAC(2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C(Oc1ccc([C@@H]2[NH2+][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-/m1/s1
InChIKeyCCTDWUJMYXFBBE-HUUCEWRRSA-N
MW374.37 g/mol
LogP0.24
Rot. Bonds5

About (2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate

(2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 7280907) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is (2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID7280907
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name(2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C(Oc1ccc([C@@H]2[NH2+][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-/m1/s1
InChIKeyCCTDWUJMYXFBBE-HUUCEWRRSA-N
XLogP0.24
TPSA126.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 50.24
H-Bond Donors ≤ 51
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

(2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 7288244
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
(2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7280906
[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate
CID 57236500
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942
(4-nitrophenyl) 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306574
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
(4-nitrophenyl) 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124724654
guanidine;(4-nitrophenyl) benzoate
CID 68771606

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate (CID 7280907) is (2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate is O=C(Oc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is CCTDWUJMYXFBBE-HUUCEWRRSA-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-/m1/s1.
What are the key properties of (2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
(2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 374.37 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 7280907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).