(5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C28H19BrN2O5S2 — CID 126347339

About (5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126347339) has the molecular formula C28H19BrN2O5S2 and a molecular weight of 607.51 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126347339
• Molecular Formula: C28H19BrN2O5S2
• Molecular Weight: 607.51 g/mol
• Exact Mass: 605.99
• IUPAC Name: (5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H19BrN2O5S2/c1-35-24-13-19(22(29)15-25(24)36-16-17-9-11-20(12-10-17)31(33)34)14-26-27(32)30(28(37)38-26)23-8-4-6-18-5-2-3-7-21(18)23/h2-15H,16H2,1H3/b26-14-
• InChIKey: ARNPETJXOKNXJD-WGARJPEWSA-N
• XLogP: 7.50
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.51
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126347339) is (5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ARNPETJXOKNXJD-WGARJPEWSA-N. The full InChI is InChI=1S/C28H19BrN2O5S2/c1-35-24-13-19(22(29)15-25(24)36-16-17-9-11-20(12-10-17)31(33)34)14-26-27(32)30(28(37)38-26)23-8-4-6-18-5-2-3-7-21(18)23/h2-15H,16H2,1H3/b26-14-.

What are the key properties of (5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 607.51 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126347339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).