N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C21H15BrN2O4S2 — CID 3633128

About N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 3633128) has the molecular formula C21H15BrN2O4S2 and a molecular weight of 503.40 g/mol. Its IUPAC name is N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 3633128
• Molecular Formula: C21H15BrN2O4S2
• Molecular Weight: 503.40 g/mol
• Exact Mass: 501.97
• IUPAC Name: N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: C#CCOc1c(C=C2SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Br)cc1OC
• InChI: InChI=1S/C21H15BrN2O4S2/c1-3-9-28-18-14(10-15(22)12-16(18)27-2)11-17-20(26)24(21(29)30-17)23-19(25)13-7-5-4-6-8-13/h1,4-8,10-12H,9H2,2H3,(H,23,25)
• InChIKey: SJLIRPYJXDIBKB-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 3633128) is N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is C#CCOc1c(C=C2SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Br)cc1OC.

What is the InChIKey of N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is SJLIRPYJXDIBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O4S2/c1-3-9-28-18-14(10-15(22)12-16(18)27-2)11-17-20(26)24(21(29)30-17)23-19(25)13-7-5-4-6-8-13/h1,4-8,10-12H,9H2,2H3,(H,23,25).

What are the key properties of N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 503.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 3633128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).