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

C27H23BrN2O6S2 — CID 73254764

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

(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 73254764) has the molecular formula C27H23BrN2O6S2 and a molecular weight of 615.53 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 73254764
• Molecular Formula: C27H23BrN2O6S2
• Molecular Weight: 615.53 g/mol
• Exact Mass: 614.02
• IUPAC Name: (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)SC2=S)cc1
• InChI: InChI=1S/C27H23BrN2O6S2/c1-3-34-21-11-9-19(10-12-21)29-26(31)24(38-27(29)37)15-18-13-22(28)25(23(14-18)35-4-2)36-16-17-5-7-20(8-6-17)30(32)33/h5-15H,3-4,16H2,1-2H3/b24-15-
• InChIKey: FPXBVLJSLCHOHS-IWIPYMOSSA-N
• XLogP: 7.14
• TPSA: 91.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.53
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 73254764) is (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)SC2=S)cc1.

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

The InChIKey is FPXBVLJSLCHOHS-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H23BrN2O6S2/c1-3-34-21-11-9-19(10-12-21)29-26(31)24(38-27(29)37)15-18-13-22(28)25(23(14-18)35-4-2)36-16-17-5-7-20(8-6-17)30(32)33/h5-15H,3-4,16H2,1-2H3/b24-15-.

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

(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 615.53 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 73254764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).