(5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C27H17Br3N2O2S — CID 137020426

About (5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020426) has the molecular formula C27H17Br3N2O2S and a molecular weight of 673.22 g/mol. Its IUPAC name is (5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137020426
• Molecular Formula: C27H17Br3N2O2S
• Molecular Weight: 673.22 g/mol
• Exact Mass: 669.86
• IUPAC Name: (5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1
• InChI: InChI=1S/C27H17Br3N2O2S/c28-19-8-10-20(11-9-19)31-27-32-26(33)24(35-27)14-16-12-22(29)25(23(30)13-16)34-15-18-6-3-5-17-4-1-2-7-21(17)18/h1-14H,15H2,(H,31,32,33)/b24-14-
• InChIKey: ZSWWWFXTDIUXNM-OYKKKHCWSA-N
• XLogP: 8.60
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.22
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137020426) is (5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1.

What is the InChIKey of (5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is ZSWWWFXTDIUXNM-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H17Br3N2O2S/c28-19-8-10-20(11-9-19)31-27-32-26(33)24(35-27)14-16-12-22(29)25(23(30)13-16)34-15-18-6-3-5-17-4-1-2-7-21(17)18/h1-14H,15H2,(H,31,32,33)/b24-14-.

What are the key properties of (5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 673.22 g/mol, XLogP of 8.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromophenyl)imino-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).