(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C28H19ClIN3O5S — CID 137063739

About (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137063739) has the molecular formula C28H19ClIN3O5S and a molecular weight of 671.90 g/mol. Its IUPAC name is (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137063739
• Molecular Formula: C28H19ClIN3O5S
• Molecular Weight: 671.90 g/mol
• Exact Mass: 670.98
• IUPAC Name: (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H19ClIN3O5S/c1-37-24-12-16(11-22(30)26(24)38-15-18-7-4-6-17-5-2-3-8-20(17)18)13-25-27(34)32-28(39-25)31-23-10-9-19(33(35)36)14-21(23)29/h2-14H,15H2,1H3,(H,31,32,34)/b25-13+
• InChIKey: KCDWFUPFZVUIPN-DHRITJCHSA-N
• XLogP: 7.49
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.90
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137063739) is (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is KCDWFUPFZVUIPN-DHRITJCHSA-N. The full InChI is InChI=1S/C28H19ClIN3O5S/c1-37-24-12-16(11-22(30)26(24)38-15-18-7-4-6-17-5-2-3-8-20(17)18)13-25-27(34)32-28(39-25)31-23-10-9-19(33(35)36)14-21(23)29/h2-14H,15H2,1H3,(H,31,32,34)/b25-13+.

What are the key properties of (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 671.90 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).