4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate

C17H12N3O6S- — CID 7162252

IUPAC4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
SMILESO=C([O-])c1ccc(N[C@H]2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C17H13N3O6S/c21-15-14(18-12-5-3-11(4-6-12)16(22)23)27-17(24)19(15)9-10-1-7-13(8-2-10)20(25)26/h1-8,14,18H,9H2,(H,22,23)/p-1/t14-/m0/s1
InChIKeyJLENHWYNKUJUEE-AWEZNQCLSA-M
MW386.37 g/mol
LogP1.59
Rot. Bonds6

About 4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate

4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate (PubChem CID 7162252) has the molecular formula C17H12N3O6S- and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate.

Molecular Properties

Compound Name4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
PubChem CID7162252
Molecular FormulaC17H12N3O6S-
Molecular Weight386.37 g/mol
Exact Mass386.05
IUPAC Name4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
SMILESO=C([O-])c1ccc(N[C@H]2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C17H13N3O6S/c21-15-14(18-12-5-3-11(4-6-12)16(22)23)27-17(24)19(15)9-10-1-7-13(8-2-10)20(25)26/h1-8,14,18H,9H2,(H,22,23)/p-1/t14-/m0/s1
InChIKeyJLENHWYNKUJUEE-AWEZNQCLSA-M
XLogP1.59
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3730963
4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 7162225
2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049929
4-nitrobenzoate;vanadium
CID 172712620
(5S)-3-(2-chloroethyl)-5-(3-nitroanilino)-1,3-thiazolidine-2,4-dione
CID 42416048
(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952246
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
4-(4-nitrobenzoyl)benzoate
CID 6943506
methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 42504065
2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 2767617
(1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11906360

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The IUPAC name of 4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate (CID 7162252) is 4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate.
What is the SMILES notation for 4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The canonical SMILES for 4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate is O=C([O-])c1ccc(N[C@H]2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The InChIKey is JLENHWYNKUJUEE-AWEZNQCLSA-M. The full InChI is InChI=1S/C17H13N3O6S/c21-15-14(18-12-5-3-11(4-6-12)16(22)23)27-17(24)19(15)9-10-1-7-13(8-2-10)20(25)26/h1-8,14,18H,9H2,(H,22,23)/p-1/t14-/m0/s1.
What are the key properties of 4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate has a molecular weight of 386.37 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate is sourced from PubChem (CID 7162252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).