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

C13H14N2OS2 — CID 704683

IUPAC(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCc1ccsc1/C=C1/SC(N2CCCC2)=NC1=O
InChIInChI=1S/C13H14N2OS2/c1-9-4-7-17-10(9)8-11-12(16)14-13(18-11)15-5-2-3-6-15/h4,7-8H,2-3,5-6H2,1H3/b11-8+
InChIKeyUAZBHYPLYLGFEH-DHZHZOJOSA-N
MW278.40 g/mol
LogP3.12
Rot. Bonds1

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

(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 704683) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID704683
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCc1ccsc1/C=C1/SC(N2CCCC2)=NC1=O
InChIInChI=1S/C13H14N2OS2/c1-9-4-7-17-10(9)8-11-12(16)14-13(18-11)15-5-2-3-6-15/h4,7-8H,2-3,5-6H2,1H3/b11-8+
InChIKeyUAZBHYPLYLGFEH-DHZHZOJOSA-N
XLogP3.12
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,5Z)-3-ethyl-2-(ethylimino)-5-[(3-methylthien-2-yl)methylene]-1,3-thiazolidin-4-one
CID 5955327
2-Imino-5-[(3-methyl-2-thienyl)methylene]-1,3-thiazolidin-4-one
CID 1224851
5-[(3-methyl-2-thienyl)methylene]-2-(4-morpholinyl)-1,3-thiazol-4(5H)-one
CID 701648
(2Z)-2-[(5-methylthiophen-2-yl)methylidene]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-one
CID 71699610
N-{(2E,5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene}acetamide
CID 1227506
(5Z)-2-piperidin-1-yl-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one
CID 677356
3-Ethyl-2-ethylimino-5-(3-methyl-thiophen-2-ylmethylene)-thiazolidin-4-one
CID 5292774
5-(3-Methyl-thiophen-2-ylmethylene)-2-morpholin-4-yl-thiazol-4-one
CID 701646
(5Z)-2-imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 146674278
(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 701623
(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one
CID 704685
(2E,5Z)-3-methyl-2-(methylimino)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 1254723

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 704683) is (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is Cc1ccsc1/C=C1/SC(N2CCCC2)=NC1=O.
What is the InChIKey of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is UAZBHYPLYLGFEH-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-9-4-7-17-10(9)8-11-12(16)14-13(18-11)15-5-2-3-6-15/h4,7-8H,2-3,5-6H2,1H3/b11-8+.
What are the key properties of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 278.40 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 704683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).