2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid

C14H13N3O5S — CID 5121673

IUPAC2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
SMILESC=CCN1C(=O)C(CC(=O)O)S/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O5S/c1-2-6-16-13(20)11(8-12(18)19)23-14(16)15-9-4-3-5-10(7-9)17(21)22/h2-5,7,11H,1,6,8H2,(H,18,19)/b15-14-
InChIKeyKVXIMPKBNBVMNR-PFONDFGASA-N
MW335.34 g/mol
LogP2.19
Rot. Bonds6

About 2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid

2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 5121673) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
PubChem CID5121673
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
SMILESC=CCN1C(=O)C(CC(=O)O)S/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O5S/c1-2-6-16-13(20)11(8-12(18)19)23-14(16)15-9-4-3-5-10(7-9)17(21)22/h2-5,7,11H,1,6,8H2,(H,18,19)/b15-14-
InChIKeyKVXIMPKBNBVMNR-PFONDFGASA-N
XLogP2.19
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-hydroxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
CID 5182151
N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2363185
2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 11836294
N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1217968
N-(2,6-dimethylphenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2185030
2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 45143247
2-[(5S)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 7176491
N-(2-fluorophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974103
N-(4-fluorophenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990606
N-(4-fluorophenyl)-2-[2-(3-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 42990803
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
(5R)-2-(4-fluorophenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 8002799

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid (CID 5121673) is 2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid is C=CCN1C(=O)C(CC(=O)O)S/C1=N\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is KVXIMPKBNBVMNR-PFONDFGASA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-2-6-16-13(20)11(8-12(18)19)23-14(16)15-9-4-3-5-10(7-9)17(21)22/h2-5,7,11H,1,6,8H2,(H,18,19)/b15-14-.
What are the key properties of 2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid?
2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 335.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 5121673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).