(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C29H22BrIN2O2S — CID 137020377

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

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020377) has the molecular formula C29H22BrIN2O2S and a molecular weight of 669.38 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137020377
• Molecular Formula: C29H22BrIN2O2S
• Molecular Weight: 669.38 g/mol
• Exact Mass: 667.96
• IUPAC Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc5ccccc5c4)c(I)c3)S2)cc(C)c1Br
• InChI: InChI=1S/C29H22BrIN2O2S/c1-17-11-23(12-18(2)27(17)30)32-29-33-28(34)26(36-29)15-19-8-10-25(24(31)14-19)35-16-20-7-9-21-5-3-4-6-22(21)13-20/h3-15H,16H2,1-2H3,(H,32,33,34)/b26-15-
• InChIKey: QZDSXEVKRUISJP-YSMPRRRNSA-N
• XLogP: 8.29
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.38
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137020377) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc5ccccc5c4)c(I)c3)S2)cc(C)c1Br.

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

The InChIKey is QZDSXEVKRUISJP-YSMPRRRNSA-N. The full InChI is InChI=1S/C29H22BrIN2O2S/c1-17-11-23(12-18(2)27(17)30)32-29-33-28(34)26(36-29)15-19-8-10-25(24(31)14-19)35-16-20-7-9-21-5-3-4-6-22(21)13-20/h3-15H,16H2,1-2H3,(H,32,33,34)/b26-15-.

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

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 669.38 g/mol, XLogP of 8.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).