(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H12BrNO2S2 — CID 7027182

IUPAC(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C17H12BrNO2S2/c18-13-6-7-14(21-10-11-4-2-1-3-5-11)12(8-13)9-15-16(20)19-17(22)23-15/h1-9H,10H2,(H,19,20,22)/b15-9-
InChIKeyXIVAQTCLHLLXCL-DHDCSXOGSA-N
MW406.33 g/mol
LogP4.52
Rot. Bonds4

About (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7027182) has the molecular formula C17H12BrNO2S2 and a molecular weight of 406.33 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7027182
Molecular FormulaC17H12BrNO2S2
Molecular Weight406.33 g/mol
Exact Mass404.95
IUPAC Name(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C17H12BrNO2S2/c18-13-6-7-14(21-10-11-4-2-1-3-5-11)12(8-13)9-15-16(20)19-17(22)23-15/h1-9H,10H2,(H,19,20,22)/b15-9-
InChIKeyXIVAQTCLHLLXCL-DHDCSXOGSA-N
XLogP4.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7027182) is (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XIVAQTCLHLLXCL-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H12BrNO2S2/c18-13-6-7-14(21-10-11-4-2-1-3-5-11)12(8-13)9-15-16(20)19-17(22)23-15/h1-9H,10H2,(H,19,20,22)/b15-9-.
What are the key properties of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 406.33 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7027182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).