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

C10H9NOS3 — CID 2907392

IUPAC2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one
SMILESCSC1=NC(=Cc2sccc2C)C(=O)S1
InChIInChI=1S/C10H9NOS3/c1-6-3-4-14-8(6)5-7-9(12)15-10(11-7)13-2/h3-5H,1-2H3
InChIKeyXAIDQJYCGPZHHU-UHFFFAOYSA-N
MW255.39 g/mol
LogP3.39
Rot. Bonds1

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

2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one (PubChem CID 2907392) has the molecular formula C10H9NOS3 and a molecular weight of 255.39 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one
PubChem CID2907392
Molecular FormulaC10H9NOS3
Molecular Weight255.39 g/mol
Exact Mass254.98
IUPAC Name2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one
SMILESCSC1=NC(=Cc2sccc2C)C(=O)S1
InChIInChI=1S/C10H9NOS3/c1-6-3-4-14-8(6)5-7-9(12)15-10(11-7)13-2/h3-5H,1-2H3
InChIKeyXAIDQJYCGPZHHU-UHFFFAOYSA-N
XLogP3.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 53.39
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 2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of 2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one (CID 2907392) is 2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for 2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for 2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one is CSC1=NC(=Cc2sccc2C)C(=O)S1.
What is the InChIKey of 2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one?
The InChIKey is XAIDQJYCGPZHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS3/c1-6-3-4-14-8(6)5-7-9(12)15-10(11-7)13-2/h3-5H,1-2H3.
What are the key properties of 2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one?
2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one has a molecular weight of 255.39 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2907392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).