N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide

C20H15N7O6S — CID 11123679

IUPACN-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15N7O6S/c28-18(10-24-12-21-11-22-24)23-25-19(29)17(9-13-5-1-3-7-15(13)26(30)31)34-20(25)14-6-2-4-8-16(14)27(32)33/h1-9,11-12,20H,10H2,(H,23,28)/b17-9-
InChIKeyKTUVANFOAHBDSP-MFOYZWKCSA-N
MW481.45 g/mol
LogP2.44
Rot. Bonds7

About N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide

N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 11123679) has the molecular formula C20H15N7O6S and a molecular weight of 481.45 g/mol. Its IUPAC name is N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID11123679
Molecular FormulaC20H15N7O6S
Molecular Weight481.45 g/mol
Exact Mass481.08
IUPAC NameN-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15N7O6S/c28-18(10-24-12-21-11-22-24)23-25-19(29)17(9-13-5-1-3-7-15(13)26(30)31)34-20(25)14-6-2-4-8-16(14)27(32)33/h1-9,11-12,20H,10H2,(H,23,28)/b17-9-
InChIKeyKTUVANFOAHBDSP-MFOYZWKCSA-N
XLogP2.44
TPSA166.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide (CID 11123679) is N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)NN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is KTUVANFOAHBDSP-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H15N7O6S/c28-18(10-24-12-21-11-22-24)23-25-19(29)17(9-13-5-1-3-7-15(13)26(30)31)34-20(25)14-6-2-4-8-16(14)27(32)33/h1-9,11-12,20H,10H2,(H,23,28)/b17-9-.
What are the key properties of N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 481.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-2-(2-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 11123679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).