5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C13H12BrNOS2 — CID 1351655

IUPAC5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)N1C(=O)C(=Cc2cccc(Br)c2)SC1=S
InChIInChI=1S/C13H12BrNOS2/c1-8(2)15-12(16)11(18-13(15)17)7-9-4-3-5-10(14)6-9/h3-8H,1-2H3
InChIKeyXULIWCNVQYYLBR-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.06
Rot. Bonds2

About 5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1351655) has the molecular formula C13H12BrNOS2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1351655
Molecular FormulaC13H12BrNOS2
Molecular Weight342.28 g/mol
Exact Mass340.95
IUPAC Name5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)N1C(=O)C(=Cc2cccc(Br)c2)SC1=S
InChIInChI=1S/C13H12BrNOS2/c1-8(2)15-12(16)11(18-13(15)17)7-9-4-3-5-10(14)6-9/h3-8H,1-2H3
InChIKeyXULIWCNVQYYLBR-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 3814595
(5E)-5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6343966
2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 4515057
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 16631368
2-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 53348089
(5Z)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 117060495
5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350494
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 16631864
(5Z)-5-[(4-chlorophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2140429
5-[(4-fluorophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350618
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)propanamide
CID 16631647
(5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528349

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1351655) is 5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)N1C(=O)C(=Cc2cccc(Br)c2)SC1=S.
What is the InChIKey of 5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XULIWCNVQYYLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS2/c1-8(2)15-12(16)11(18-13(15)17)7-9-4-3-5-10(14)6-9/h3-8H,1-2H3.
What are the key properties of 5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 342.28 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1351655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).