(2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one

C25H22BrN3O3S — CID 98118994

About (2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 98118994) has the molecular formula C25H22BrN3O3S and a molecular weight of 524.44 g/mol. Its IUPAC name is (2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 98118994
• Molecular Formula: C25H22BrN3O3S
• Molecular Weight: 524.44 g/mol
• Exact Mass: 523.06
• IUPAC Name: (2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N\N=C/c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C25H22BrN3O3S/c1-3-14-29-24(30)23(15-17-4-10-20(31-2)11-5-17)33-25(29)28-27-16-21-12-13-22(32-21)18-6-8-19(26)9-7-18/h3-13,16,23H,1,14-15H2,2H3/b27-16-,28-25-/t23-/m1/s1
• InChIKey: YHWBJFDMALHJIG-PWZMAKNSSA-N
• XLogP: 5.78
• TPSA: 67.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.44
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 98118994) is (2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N\N=C/c1ccc(-c2ccc(Br)cc2)o1.

What is the InChIKey of (2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is YHWBJFDMALHJIG-PWZMAKNSSA-N. The full InChI is InChI=1S/C25H22BrN3O3S/c1-3-14-29-24(30)23(15-17-4-10-20(31-2)11-5-17)33-25(29)28-27-16-21-12-13-22(32-21)18-6-8-19(26)9-7-18/h3-13,16,23H,1,14-15H2,2H3/b27-16-,28-25-/t23-/m1/s1.

What are the key properties of (2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one?

(2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 524.44 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R)-2-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 98118994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).