propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C31H30BrNO5S2 — CID 19198314

About propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198314) has the molecular formula C31H30BrNO5S2 and a molecular weight of 640.62 g/mol. Its IUPAC name is propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19198314
• Molecular Formula: C31H30BrNO5S2
• Molecular Weight: 640.62 g/mol
• Exact Mass: 639.07
• IUPAC Name: propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C)c(OCC)c2)SC1=S
• InChI: InChI=1S/C31H30BrNO5S2/c1-4-15-37-30(35)27(22-12-7-6-8-13-22)33-29(34)26(40-31(33)39)18-21-16-24(32)28(25(17-21)36-5-2)38-19-23-14-10-9-11-20(23)3/h6-14,16-18,27H,4-5,15,19H2,1-3H3/b26-18-
• InChIKey: OZAZOIKPLPRWRL-ITYLOYPMSA-N
• XLogP: 7.63
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.62
LogP ≤ 5	7.63
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198314) is propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

What is the SMILES notation for propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The canonical SMILES for propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C)c(OCC)c2)SC1=S.

What is the InChIKey of propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The InChIKey is OZAZOIKPLPRWRL-ITYLOYPMSA-N. The full InChI is InChI=1S/C31H30BrNO5S2/c1-4-15-37-30(35)27(22-12-7-6-8-13-22)33-29(34)26(40-31(33)39)18-21-16-24(32)28(25(17-21)36-5-2)38-19-23-14-10-9-11-20(23)3/h6-14,16-18,27H,4-5,15,19H2,1-3H3/b26-18-.

What are the key properties of propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 640.62 g/mol, XLogP of 7.63, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).