(4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one

C15H17NOS2 — CID 2234787

IUPAC(4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C\c2c(C)cc(C)cc2C)C(=O)S1
InChIInChI=1S/C15H17NOS2/c1-5-18-15-16-13(14(17)19-15)8-12-10(3)6-9(2)7-11(12)4/h6-8H,5H2,1-4H3/b13-8-
InChIKeyQMTKFQGUZUCNFW-JYRVWZFOSA-N
MW291.44 g/mol
LogP4.34
Rot. Bonds2

About (4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one

(4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 2234787) has the molecular formula C15H17NOS2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one
PubChem CID2234787
Molecular FormulaC15H17NOS2
Molecular Weight291.44 g/mol
Exact Mass291.08
IUPAC Name(4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C\c2c(C)cc(C)cc2C)C(=O)S1
InChIInChI=1S/C15H17NOS2/c1-5-18-15-16-13(14(17)19-15)8-12-10(3)6-9(2)7-11(12)4/h6-8H,5H2,1-4H3/b13-8-
InChIKeyQMTKFQGUZUCNFW-JYRVWZFOSA-N
XLogP4.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.34
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)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of (4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one (CID 2234787) is (4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one is CCSC1=N/C(=C\c2c(C)cc(C)cc2C)C(=O)S1.
What is the InChIKey of (4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is QMTKFQGUZUCNFW-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H17NOS2/c1-5-18-15-16-13(14(17)19-15)8-12-10(3)6-9(2)7-11(12)4/h6-8H,5H2,1-4H3/b13-8-.
What are the key properties of (4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one?
(4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 291.44 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-ethylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2234787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).