(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one

C18H12BrClN2O3S — CID 126019830

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 126019830) has the molecular formula C18H12BrClN2O3S and a molecular weight of 451.73 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 126019830
• Molecular Formula: C18H12BrClN2O3S
• Molecular Weight: 451.73 g/mol
• Exact Mass: 449.94
• IUPAC Name: (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C18H12BrClN2O3S/c1-22-17(23)16(7-10-2-5-14-15(6-10)25-9-24-14)26-18(22)21-11-3-4-12(19)13(20)8-11/h2-8H,9H2,1H3/b16-7-,21-18+
• InChIKey: MRWYLWFCEKHJRP-PPIPWTRGSA-N
• XLogP: 5.07
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.73
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 126019830) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1ccc(Br)c(Cl)c1.

What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The InChIKey is MRWYLWFCEKHJRP-PPIPWTRGSA-N. The full InChI is InChI=1S/C18H12BrClN2O3S/c1-22-17(23)16(7-10-2-5-14-15(6-10)25-9-24-14)26-18(22)21-11-3-4-12(19)13(20)8-11/h2-8H,9H2,1H3/b16-7-,21-18+.

What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 451.73 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126019830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).