(4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

C12H11NO2S2 — CID 750509

IUPAC(4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCOc1ccccc1/C=C1/N=C(SC)SC1=O
InChIInChI=1S/C12H11NO2S2/c1-15-10-6-4-3-5-8(10)7-9-11(14)17-12(13-9)16-2/h3-7H,1-2H3/b9-7+
InChIKeyRHHUOHRPNOJEKI-VQHVLOKHSA-N
MW265.36 g/mol
LogP3.03
Rot. Bonds2

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

(4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 750509) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID750509
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Name(4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCOc1ccccc1/C=C1/N=C(SC)SC1=O
InChIInChI=1S/C12H11NO2S2/c1-15-10-6-4-3-5-8(10)7-9-11(14)17-12(13-9)16-2/h3-7H,1-2H3/b9-7+
InChIKeyRHHUOHRPNOJEKI-VQHVLOKHSA-N
XLogP3.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.03
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 (4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 750509) is (4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is COc1ccccc1/C=C1/N=C(SC)SC1=O.
What is the InChIKey of (4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is RHHUOHRPNOJEKI-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H11NO2S2/c1-15-10-6-4-3-5-8(10)7-9-11(14)17-12(13-9)16-2/h3-7H,1-2H3/b9-7+.
What are the key properties of (4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 265.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 750509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).