(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H16BrNO3S2 — CID 126086383

About (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126086383) has the molecular formula C18H16BrNO3S2 and a molecular weight of 438.37 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126086383
• Molecular Formula: C18H16BrNO3S2
• Molecular Weight: 438.37 g/mol
• Exact Mass: 436.98
• IUPAC Name: (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C#CCOc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1Br
• InChI: InChI=1S/C18H16BrNO3S2/c1-2-7-23-15-6-5-12(9-14(15)19)10-16-17(21)20(18(24)25-16)11-13-4-3-8-22-13/h1,5-6,9-10,13H,3-4,7-8,11H2/b16-10-/t13-/m0/s1
• InChIKey: KQRGPWHFFZEMJX-ATTDUZETSA-N
• XLogP: 3.84
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.37
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126086383) is (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is C#CCOc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1Br.

What is the InChIKey of (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KQRGPWHFFZEMJX-ATTDUZETSA-N. The full InChI is InChI=1S/C18H16BrNO3S2/c1-2-7-23-15-6-5-12(9-14(15)19)10-16-17(21)20(18(24)25-16)11-13-4-3-8-22-13/h1,5-6,9-10,13H,3-4,7-8,11H2/b16-10-/t13-/m0/s1.

What are the key properties of (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 438.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126086383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).