2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile

C24H16N4O5S — CID 137069529

About 2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile

2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile (PubChem CID 137069529) has the molecular formula C24H16N4O5S and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile
• PubChem CID: 137069529
• Molecular Formula: C24H16N4O5S
• Molecular Weight: 472.48 g/mol
• Exact Mass: 472.08
• IUPAC Name: 2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile
• SMILES: COc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4C#N)c3)S2)cc1
• InChI: InChI=1S/C24H16N4O5S/c1-32-19-8-5-17(6-9-19)26-24-27-23(29)22(34-24)12-15-3-2-4-20(11-15)33-21-10-7-18(28(30)31)13-16(21)14-25/h2-13H,1H3,(H,26,27,29)/b22-12-
• InChIKey: IFZWMWGAPUXDBC-UUYOSTAYSA-N
• XLogP: 5.16
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile?

The IUPAC name of 2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile (CID 137069529) is 2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile.

What is the SMILES notation for 2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile?

The canonical SMILES for 2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile is COc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4C#N)c3)S2)cc1.

What is the InChIKey of 2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile?

The InChIKey is IFZWMWGAPUXDBC-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H16N4O5S/c1-32-19-8-5-17(6-9-19)26-24-27-23(29)22(34-24)12-15-3-2-4-20(11-15)33-21-10-7-18(28(30)31)13-16(21)14-25/h2-13H,1H3,(H,26,27,29)/b22-12-.

What are the key properties of 2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile?

2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile has a molecular weight of 472.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile is sourced from PubChem (CID 137069529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).