(4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one

C11H9NOS2 — CID 2226618

IUPAC(4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2ccccc2)C(=O)S1
InChIInChI=1S/C11H9NOS2/c1-14-11-12-9(10(13)15-11)7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7-
InChIKeyQDIDVJWEDQMFGU-CLFYSBASSA-N
MW235.33 g/mol
LogP3.02
Rot. Bonds1

About (4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one

(4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 2226618) has the molecular formula C11H9NOS2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID2226618
Molecular FormulaC11H9NOS2
Molecular Weight235.33 g/mol
Exact Mass235.01
IUPAC Name(4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2ccccc2)C(=O)S1
InChIInChI=1S/C11H9NOS2/c1-14-11-12-9(10(13)15-11)7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7-
InChIKeyQDIDVJWEDQMFGU-CLFYSBASSA-N
XLogP3.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one (CID 2226618) is (4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one is CSC1=N/C(=C\c2ccccc2)C(=O)S1.
What is the InChIKey of (4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is QDIDVJWEDQMFGU-CLFYSBASSA-N. The full InChI is InChI=1S/C11H9NOS2/c1-14-11-12-9(10(13)15-11)7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7-.
What are the key properties of (4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 235.33 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2226618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).