(2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

C27H19ClN4O6S — CID 6196978

About (2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

(2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (PubChem CID 6196978) has the molecular formula C27H19ClN4O6S and a molecular weight of 562.99 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
• PubChem CID: 6196978
• Molecular Formula: C27H19ClN4O6S
• Molecular Weight: 562.99 g/mol
• Exact Mass: 562.07
• IUPAC Name: (2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
• SMILES: N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H19ClN4O6S/c28-22-14-18(32(35)36)6-8-20(22)23-9-7-19(38-23)15-24-26(34)31(17-4-2-1-3-5-17)27(39-24)21(16-29)25(33)30-10-12-37-13-11-30/h1-9,14-15H,10-13H2/b24-15+,27-21-
• InChIKey: ZXVIFGAXFPVUMW-IBWUJUOBSA-N
• XLogP: 3.08
• TPSA: 131.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.99
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 (2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?

The IUPAC name of (2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (CID 6196978) is (2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.

What is the SMILES notation for (2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?

The canonical SMILES for (2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c(=O)n1-c1ccccc1.

What is the InChIKey of (2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?

The InChIKey is ZXVIFGAXFPVUMW-IBWUJUOBSA-N. The full InChI is InChI=1S/C27H19ClN4O6S/c28-22-14-18(32(35)36)6-8-20(22)23-9-7-19(38-23)15-24-26(34)31(17-4-2-1-3-5-17)27(39-24)21(16-29)25(33)30-10-12-37-13-11-30/h1-9,14-15H,10-13H2/b24-15+,27-21-.

What are the key properties of (2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?

(2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile has a molecular weight of 562.99 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is sourced from PubChem (CID 6196978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).