(5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14BrNOS2 — CID 40963157

About (5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 40963157) has the molecular formula C18H14BrNOS2 and a molecular weight of 404.35 g/mol. Its IUPAC name is (5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 40963157
• Molecular Formula: C18H14BrNOS2
• Molecular Weight: 404.35 g/mol
• Exact Mass: 402.97
• IUPAC Name: (5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccccc2Br)SC1=S
• InChI: InChI=1S/C18H14BrNOS2/c1-12(13-7-3-2-4-8-13)20-17(21)16(23-18(20)22)11-14-9-5-6-10-15(14)19/h2-12H,1H3/b16-11-/t12-/m1/s1
• InChIKey: XCMSNWWXEISGMX-COOUDCDJSA-N
• XLogP: 5.41
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.35
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 40963157) is (5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccccc2Br)SC1=S.

What is the InChIKey of (5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XCMSNWWXEISGMX-COOUDCDJSA-N. The full InChI is InChI=1S/C18H14BrNOS2/c1-12(13-7-3-2-4-8-13)20-17(21)16(23-18(20)22)11-14-9-5-6-10-15(14)19/h2-12H,1H3/b16-11-/t12-/m1/s1.

What are the key properties of (5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 404.35 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 40963157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).