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

C23H13ClN4O4S — CID 137069521

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

2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile (PubChem CID 137069521) has the molecular formula C23H13ClN4O4S and a molecular weight of 476.90 g/mol. Its IUPAC name is 2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile
• PubChem CID: 137069521
• Molecular Formula: C23H13ClN4O4S
• Molecular Weight: 476.90 g/mol
• Exact Mass: 476.03
• IUPAC Name: 2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile
• SMILES: N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)c1
• InChI: InChI=1S/C23H13ClN4O4S/c24-16-4-6-17(7-5-16)26-23-27-22(29)21(33-23)11-14-2-1-3-19(10-14)32-20-9-8-18(28(30)31)12-15(20)13-25/h1-12H,(H,26,27,29)/b21-11-
• InChIKey: GIJOZPNPYXESCZ-NHDPSOOVSA-N
• XLogP: 5.80
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.90
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile?

The IUPAC name of 2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile (CID 137069521) is 2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile.

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

The canonical SMILES for 2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)c1.

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

The InChIKey is GIJOZPNPYXESCZ-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H13ClN4O4S/c24-16-4-6-17(7-5-16)26-23-27-22(29)21(33-23)11-14-2-1-3-19(10-14)32-20-9-8-18(28(30)31)12-15(20)13-25/h1-12H,(H,26,27,29)/b21-11-.

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

2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile has a molecular weight of 476.90 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-nitrobenzonitrile is sourced from PubChem (CID 137069521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).