(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one

C22H18BrN3O5S — CID 137071702

About (5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137071702) has the molecular formula C22H18BrN3O5S and a molecular weight of 516.37 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137071702
• Molecular Formula: C22H18BrN3O5S
• Molecular Weight: 516.37 g/mol
• Exact Mass: 515.02
• IUPAC Name: (5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one
• SMILES: C#CCOc1c(/C=C2\S/C(=N/c3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)cc(Br)cc1OC
• InChI: InChI=1S/C22H18BrN3O5S/c1-5-6-31-20-14(8-15(23)10-18(20)30-4)9-19-21(27)25-22(32-19)24-16-7-12(2)13(3)17(11-16)26(28)29/h1,7-11H,6H2,2-4H3,(H,24,25,27)/b19-9-
• InChIKey: UEZOKVJGYPQBFU-OCKHKDLRSA-N
• XLogP: 4.89
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.37
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 137071702) is (5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one is C#CCOc1c(/C=C2\S/C(=N/c3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)cc(Br)cc1OC.

What is the InChIKey of (5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is UEZOKVJGYPQBFU-OCKHKDLRSA-N. The full InChI is InChI=1S/C22H18BrN3O5S/c1-5-6-31-20-14(8-15(23)10-18(20)30-4)9-19-21(27)25-22(32-19)24-16-7-12(2)13(3)17(11-16)26(28)29/h1,7-11H,6H2,2-4H3,(H,24,25,27)/b19-9-.

What are the key properties of (5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 516.37 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-(3,4-dimethyl-5-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137071702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).