2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C14H12N4O5S — CID 135517020

IUPAC2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/C=C/c2ccccc2[N+](=O)[O-])NC1=O
InChIInChI=1S/C14H12N4O5S/c19-12(20)8-11-13(21)16-14(24-11)17-15-7-3-5-9-4-1-2-6-10(9)18(22)23/h1-7,11H,8H2,(H,19,20)(H,16,17,21)/b5-3+,15-7+
InChIKeyVHRFBVZBESDMRI-ZXPNPXPCSA-N
MW348.34 g/mol
LogP1.66
Rot. Bonds6

About 2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135517020) has the molecular formula C14H12N4O5S and a molecular weight of 348.34 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135517020
Molecular FormulaC14H12N4O5S
Molecular Weight348.34 g/mol
Exact Mass348.05
IUPAC Name2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/C=C/c2ccccc2[N+](=O)[O-])NC1=O
InChIInChI=1S/C14H12N4O5S/c19-12(20)8-11-13(21)16-14(24-11)17-15-7-3-5-9-4-1-2-6-10(9)18(22)23/h1-7,11H,8H2,(H,19,20)(H,16,17,21)/b5-3+,15-7+
InChIKeyVHRFBVZBESDMRI-ZXPNPXPCSA-N
XLogP1.66
TPSA134.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135517020) is 2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N/N=C/C=C/c2ccccc2[N+](=O)[O-])NC1=O.
What is the InChIKey of 2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is VHRFBVZBESDMRI-ZXPNPXPCSA-N. The full InChI is InChI=1S/C14H12N4O5S/c19-12(20)8-11-13(21)16-14(24-11)17-15-7-3-5-9-4-1-2-6-10(9)18(22)23/h1-7,11H,8H2,(H,19,20)(H,16,17,21)/b5-3+,15-7+.
What are the key properties of 2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 348.34 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135517020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).