4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

C11H8BrNOS3 — CID 2923270

IUPAC4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=NC(=Cc2ccc(Br)s2)C(=O)S1
InChIInChI=1S/C11H8BrNOS3/c1-2-5-15-11-13-8(10(14)17-11)6-7-3-4-9(12)16-7/h2-4,6H,1,5H2
InChIKeyIIHMXZFXNZJJRU-UHFFFAOYSA-N
MW346.30 g/mol
LogP4.40
Rot. Bonds3

About 4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (PubChem CID 2923270) has the molecular formula C11H8BrNOS3 and a molecular weight of 346.30 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
PubChem CID2923270
Molecular FormulaC11H8BrNOS3
Molecular Weight346.30 g/mol
Exact Mass344.90
IUPAC Name4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=NC(=Cc2ccc(Br)s2)C(=O)S1
InChIInChI=1S/C11H8BrNOS3/c1-2-5-15-11-13-8(10(14)17-11)6-7-3-4-9(12)16-7/h2-4,6H,1,5H2
InChIKeyIIHMXZFXNZJJRU-UHFFFAOYSA-N
XLogP4.40
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (CID 2923270) is 4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is C=CCSC1=NC(=Cc2ccc(Br)s2)C(=O)S1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The InChIKey is IIHMXZFXNZJJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNOS3/c1-2-5-15-11-13-8(10(14)17-11)6-7-3-4-9(12)16-7/h2-4,6H,1,5H2.
What are the key properties of 4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one has a molecular weight of 346.30 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2923270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).