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

C16H15BrClNO3S2 — CID 126086251

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

(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126086251) has the molecular formula C16H15BrClNO3S2 and a molecular weight of 448.79 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126086251
• Molecular Formula: C16H15BrClNO3S2
• Molecular Weight: 448.79 g/mol
• Exact Mass: 446.94
• IUPAC Name: (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1c(Cl)cc(Br)cc1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O
• InChI: InChI=1S/C16H15BrClNO3S2/c1-21-14-9(5-10(17)7-12(14)18)6-13-15(20)19(16(23)24-13)8-11-3-2-4-22-11/h5-7,11H,2-4,8H2,1H3/b13-6-/t11-/m0/s1
• InChIKey: CBIUYGCEGWHBQZ-RYPVXOHGSA-N
• XLogP: 4.49
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.79
LogP ≤ 5	4.49
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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126086251) is (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1c(Cl)cc(Br)cc1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O.

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

The InChIKey is CBIUYGCEGWHBQZ-RYPVXOHGSA-N. The full InChI is InChI=1S/C16H15BrClNO3S2/c1-21-14-9(5-10(17)7-12(14)18)6-13-15(20)19(16(23)24-13)8-11-3-2-4-22-11/h5-7,11H,2-4,8H2,1H3/b13-6-/t11-/m0/s1.

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

(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 448.79 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126086251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).