(2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

C26H20BrN3O2S2 — CID 126343188

About (2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

(2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (PubChem CID 126343188) has the molecular formula C26H20BrN3O2S2 and a molecular weight of 550.50 g/mol. Its IUPAC name is (2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.

Molecular Properties

• Compound Name: (2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
• PubChem CID: 126343188
• Molecular Formula: C26H20BrN3O2S2
• Molecular Weight: 550.50 g/mol
• Exact Mass: 549.02
• IUPAC Name: (2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
• SMILES: [H]/N=C1\S/C(=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)[C@H]1c1nnc(CC)s1
• InChI: InChI=1S/C26H20BrN3O2S2/c1-2-22-29-30-26(34-22)23-24(31)21(33-25(23)28)13-15-10-11-20(19(27)12-15)32-14-17-8-5-7-16-6-3-4-9-18(16)17/h3-13,23,28H,2,14H2,1H3/b21-13-,28-25-/t23-/m1/s1
• InChIKey: STNAWRKLBSOZMP-YOXMEBNQSA-N
• XLogP: 7.01
• TPSA: 75.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	7.01
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 (2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?

The IUPAC name of (2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (CID 126343188) is (2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.

What is the SMILES notation for (2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?

The canonical SMILES for (2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is [H]/N=C1\S/C(=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)[C@H]1c1nnc(CC)s1.

What is the InChIKey of (2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?

The InChIKey is STNAWRKLBSOZMP-YOXMEBNQSA-N. The full InChI is InChI=1S/C26H20BrN3O2S2/c1-2-22-29-30-26(34-22)23-24(31)21(33-25(23)28)13-15-10-11-20(19(27)12-15)32-14-17-8-5-7-16-6-3-4-9-18(16)17/h3-13,23,28H,2,14H2,1H3/b21-13-,28-25-/t23-/m1/s1.

What are the key properties of (2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?

(2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one has a molecular weight of 550.50 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is sourced from PubChem (CID 126343188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).