4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

C12H11NOS3 — CID 2922980

IUPAC4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=NC(=Cc2ccc(C)s2)C(=O)S1
InChIInChI=1S/C12H11NOS3/c1-3-6-15-12-13-10(11(14)17-12)7-9-5-4-8(2)16-9/h3-5,7H,1,6H2,2H3
InChIKeyWHLHPKDERFKKQW-UHFFFAOYSA-N
MW281.43 g/mol
LogP3.95
Rot. Bonds3

About 4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (PubChem CID 2922980) has the molecular formula C12H11NOS3 and a molecular weight of 281.43 g/mol. Its IUPAC name is 4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
PubChem CID2922980
Molecular FormulaC12H11NOS3
Molecular Weight281.43 g/mol
Exact Mass281.00
IUPAC Name4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=NC(=Cc2ccc(C)s2)C(=O)S1
InChIInChI=1S/C12H11NOS3/c1-3-6-15-12-13-10(11(14)17-12)7-9-5-4-8(2)16-9/h3-5,7H,1,6H2,2H3
InChIKeyWHLHPKDERFKKQW-UHFFFAOYSA-N
XLogP3.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of 4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (CID 2922980) is 4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for 4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for 4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is C=CCSC1=NC(=Cc2ccc(C)s2)C(=O)S1.
What is the InChIKey of 4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The InChIKey is WHLHPKDERFKKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS3/c1-3-6-15-12-13-10(11(14)17-12)7-9-5-4-8(2)16-9/h3-5,7H,1,6H2,2H3.
What are the key properties of 4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one has a molecular weight of 281.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2922980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).