(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C20H17ClN2O5S — CID 126066541

About (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126066541) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126066541
• Molecular Formula: C20H17ClN2O5S
• Molecular Weight: 432.89 g/mol
• Exact Mass: 432.05
• IUPAC Name: (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)N1C(=O)S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O
• InChI: InChI=1S/C20H17ClN2O5S/c1-12(2)22-19(24)18(29-20(22)25)10-14-5-8-17(16(21)9-14)28-11-13-3-6-15(7-4-13)23(26)27/h3-10,12H,11H2,1-2H3/b18-10-
• InChIKey: UBOMTGBKNFIFFN-ZDLGFXPLSA-N
• XLogP: 5.27
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.89
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126066541) is (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O.

What is the InChIKey of (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The InChIKey is UBOMTGBKNFIFFN-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c1-12(2)22-19(24)18(29-20(22)25)10-14-5-8-17(16(21)9-14)28-11-13-3-6-15(7-4-13)23(26)27/h3-10,12H,11H2,1-2H3/b18-10-.

What are the key properties of (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 432.89 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126066541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).