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

C16H17NOS2 — CID 2299258

IUPAC(4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one
SMILESC=CCSC1=N/C(=C\c2c(C)cc(C)cc2C)C(=O)S1
InChIInChI=1S/C16H17NOS2/c1-5-6-19-16-17-14(15(18)20-16)9-13-11(3)7-10(2)8-12(13)4/h5,7-9H,1,6H2,2-4H3/b14-9-
InChIKeyLZLMYOSHRPYKNC-ZROIWOOFSA-N
MW303.45 g/mol
LogP4.50
Rot. Bonds3

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

(4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 2299258) has the molecular formula C16H17NOS2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one
PubChem CID2299258
Molecular FormulaC16H17NOS2
Molecular Weight303.45 g/mol
Exact Mass303.08
IUPAC Name(4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one
SMILESC=CCSC1=N/C(=C\c2c(C)cc(C)cc2C)C(=O)S1
InChIInChI=1S/C16H17NOS2/c1-5-6-19-16-17-14(15(18)20-16)9-13-11(3)7-10(2)8-12(13)4/h5,7-9H,1,6H2,2-4H3/b14-9-
InChIKeyLZLMYOSHRPYKNC-ZROIWOOFSA-N
XLogP4.50
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of (4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one (CID 2299258) is (4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one is C=CCSC1=N/C(=C\c2c(C)cc(C)cc2C)C(=O)S1.
What is the InChIKey of (4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is LZLMYOSHRPYKNC-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H17NOS2/c1-5-6-19-16-17-14(15(18)20-16)9-13-11(3)7-10(2)8-12(13)4/h5,7-9H,1,6H2,2-4H3/b14-9-.
What are the key properties of (4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one?
(4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 303.45 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-prop-2-enylsulfanyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2299258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).