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

C13H8BrN3OS2 — CID 3446625

IUPAC5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccc(Br)cc2)C(=O)N1c1nccs1
InChIInChI=1S/C13H8BrN3OS2/c14-9-3-1-8(2-4-9)7-10-11(18)17(12(15)20-10)13-16-5-6-19-13/h1-7,15H/b10-7?,15-12-
InChIKeySKOWIDIIIHFYKG-WTJNVIMKSA-N
MW366.27 g/mol
LogP3.96
Rot. Bonds2

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

5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one (PubChem CID 3446625) has the molecular formula C13H8BrN3OS2 and a molecular weight of 366.27 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
PubChem CID3446625
Molecular FormulaC13H8BrN3OS2
Molecular Weight366.27 g/mol
Exact Mass364.93
IUPAC Name5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccc(Br)cc2)C(=O)N1c1nccs1
InChIInChI=1S/C13H8BrN3OS2/c14-9-3-1-8(2-4-9)7-10-11(18)17(12(15)20-10)13-16-5-6-19-13/h1-7,15H/b10-7?,15-12-
InChIKeySKOWIDIIIHFYKG-WTJNVIMKSA-N
XLogP3.96
TPSA57.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one (CID 3446625) is 5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one is [H]/N=C1\SC(=Cc2ccc(Br)cc2)C(=O)N1c1nccs1.
What is the InChIKey of 5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
The InChIKey is SKOWIDIIIHFYKG-WTJNVIMKSA-N. The full InChI is InChI=1S/C13H8BrN3OS2/c14-9-3-1-8(2-4-9)7-10-11(18)17(12(15)20-10)13-16-5-6-19-13/h1-7,15H/b10-7?,15-12-.
What are the key properties of 5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one?
5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one has a molecular weight of 366.27 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3446625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).