methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C19H14N2O5S — CID 21208601

About methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 21208601) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 21208601
• Molecular Formula: C19H14N2O5S
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.06
• IUPAC Name: methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: [H]/N=C1\S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H14N2O5S/c1-24-18(23)12-4-2-11(3-5-12)8-16-17(22)21(19(20)27-16)13-6-7-14-15(9-13)26-10-25-14/h2-9,20H,10H2,1H3/b16-8-,20-19-
• InChIKey: HPJMHWYDQFHHFA-SHAMHDKESA-N
• XLogP: 3.26
• TPSA: 88.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.40
LogP ≤ 5	3.26
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 21208601) is methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is [H]/N=C1\S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1c1ccc2c(c1)OCO2.

What is the InChIKey of methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is HPJMHWYDQFHHFA-SHAMHDKESA-N. The full InChI is InChI=1S/C19H14N2O5S/c1-24-18(23)12-4-2-11(3-5-12)8-16-17(22)21(19(20)27-16)13-6-7-14-15(9-13)26-10-25-14/h2-9,20H,10H2,1H3/b16-8-,20-19-.

What are the key properties of methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 382.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 21208601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).