(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

C9H6BrNO2S2 — CID 2234851

IUPAC(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2ccc(Br)o2)C(=O)S1
InChIInChI=1S/C9H6BrNO2S2/c1-14-9-11-6(8(12)15-9)4-5-2-3-7(10)13-5/h2-4H,1H3/b6-4-
InChIKeyBCLZKVFTVWRTDY-XQRVVYSFSA-N
MW304.19 g/mol
LogP3.38
Rot. Bonds1

About (4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 2234851) has the molecular formula C9H6BrNO2S2 and a molecular weight of 304.19 g/mol. Its IUPAC name is (4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID2234851
Molecular FormulaC9H6BrNO2S2
Molecular Weight304.19 g/mol
Exact Mass302.90
IUPAC Name(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2ccc(Br)o2)C(=O)S1
InChIInChI=1S/C9H6BrNO2S2/c1-14-9-11-6(8(12)15-9)4-5-2-3-7(10)13-5/h2-4H,1H3/b6-4-
InChIKeyBCLZKVFTVWRTDY-XQRVVYSFSA-N
XLogP3.38
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 2234851) is (4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is CSC1=N/C(=C\c2ccc(Br)o2)C(=O)S1.
What is the InChIKey of (4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is BCLZKVFTVWRTDY-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H6BrNO2S2/c1-14-9-11-6(8(12)15-9)4-5-2-3-7(10)13-5/h2-4H,1H3/b6-4-.
What are the key properties of (4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 304.19 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2234851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).