N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide

C21H16BrClN2O3S2 — CID 126155959

About N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide

N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide (PubChem CID 126155959) has the molecular formula C21H16BrClN2O3S2 and a molecular weight of 523.86 g/mol. Its IUPAC name is N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
• PubChem CID: 126155959
• Molecular Formula: C21H16BrClN2O3S2
• Molecular Weight: 523.86 g/mol
• Exact Mass: 521.95
• IUPAC Name: N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
• SMILES: C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(NC(=O)c2ccc(C)cc2Cl)C1=O
• InChI: InChI=1S/C21H16BrClN2O3S2/c1-3-8-28-17-7-5-14(22)10-13(17)11-18-20(27)25(21(29)30-18)24-19(26)15-6-4-12(2)9-16(15)23/h3-7,9-11H,1,8H2,2H3,(H,24,26)/b18-11+
• InChIKey: MYSHFERRPMHWLH-WOJGMQOQSA-N
• XLogP: 5.52
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.86
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?

The IUPAC name of N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide (CID 126155959) is N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide.

What is the SMILES notation for N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?

The canonical SMILES for N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide is C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(NC(=O)c2ccc(C)cc2Cl)C1=O.

What is the InChIKey of N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?

The InChIKey is MYSHFERRPMHWLH-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H16BrClN2O3S2/c1-3-8-28-17-7-5-14(22)10-13(17)11-18-20(27)25(21(29)30-18)24-19(26)15-6-4-12(2)9-16(15)23/h3-7,9-11H,1,8H2,2H3,(H,24,26)/b18-11+.

What are the key properties of N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?

N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide has a molecular weight of 523.86 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide is sourced from PubChem (CID 126155959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).