(5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one

C13H11NOS2 — CID 6385639

IUPAC(5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one
SMILESC=CCSC1=NC(=O)/C(=C\c2ccccc2)S1
InChIInChI=1S/C13H11NOS2/c1-2-8-16-13-14-12(15)11(17-13)9-10-6-4-3-5-7-10/h2-7,9H,1,8H2/b11-9+
InChIKeyAKTIVJVSSQKDNG-PKNBQFBNSA-N
MW261.37 g/mol
LogP3.58
Rot. Bonds3

About (5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one

(5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one (PubChem CID 6385639) has the molecular formula C13H11NOS2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one
PubChem CID6385639
Molecular FormulaC13H11NOS2
Molecular Weight261.37 g/mol
Exact Mass261.03
IUPAC Name(5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one
SMILESC=CCSC1=NC(=O)/C(=C\c2ccccc2)S1
InChIInChI=1S/C13H11NOS2/c1-2-8-16-13-14-12(15)11(17-13)9-10-6-4-3-5-7-10/h2-7,9H,1,8H2/b11-9+
InChIKeyAKTIVJVSSQKDNG-PKNBQFBNSA-N
XLogP3.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-benzylidene-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-thiazol-4-one
CID 6309972
3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide
CID 6377381
4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923217
5-benzylidene-2-methyl-1,3-thiazol-4-one
CID 86629114
3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide
CID 4026460
2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6512086
(5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one
CID 6512605
2-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 6372615
4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922492
(4Z)-4-(naphthalen-1-ylmethylidene)-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297015
N-[(5Z)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2223650
N-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)acetamide
CID 696268

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one (CID 6385639) is (5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one is C=CCSC1=NC(=O)/C(=C\c2ccccc2)S1.
What is the InChIKey of (5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one?
The InChIKey is AKTIVJVSSQKDNG-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H11NOS2/c1-2-8-16-13-14-12(15)11(17-13)9-10-6-4-3-5-7-10/h2-7,9H,1,8H2/b11-9+.
What are the key properties of (5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one?
(5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one has a molecular weight of 261.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 6385639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).