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

C11H8FNOS2 — CID 2300208

IUPAC(4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2cccc(F)c2)C(=O)S1
InChIInChI=1S/C11H8FNOS2/c1-15-11-13-9(10(14)16-11)6-7-3-2-4-8(12)5-7/h2-6H,1H3/b9-6-
InChIKeyHNPCGFQYDATGBU-TWGQIWQCSA-N
MW253.32 g/mol
LogP3.16
Rot. Bonds1

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

(4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 2300208) has the molecular formula C11H8FNOS2 and a molecular weight of 253.32 g/mol. Its IUPAC name is (4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID2300208
Molecular FormulaC11H8FNOS2
Molecular Weight253.32 g/mol
Exact Mass253.00
IUPAC Name(4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2cccc(F)c2)C(=O)S1
InChIInChI=1S/C11H8FNOS2/c1-15-11-13-9(10(14)16-11)6-7-3-2-4-8(12)5-7/h2-6H,1H3/b9-6-
InChIKeyHNPCGFQYDATGBU-TWGQIWQCSA-N
XLogP3.16
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.16
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-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 2300208) is (4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is CSC1=N/C(=C\c2cccc(F)c2)C(=O)S1.
What is the InChIKey of (4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is HNPCGFQYDATGBU-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H8FNOS2/c1-15-11-13-9(10(14)16-11)6-7-3-2-4-8(12)5-7/h2-6H,1H3/b9-6-.
What are the key properties of (4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 253.32 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2300208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).