(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one

C15H11NOS3 — CID 2191251

IUPAC(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccccc2)=N/C1=C/c1ccsc1
InChIInChI=1S/C15H11NOS3/c17-14-13(8-12-6-7-18-9-12)16-15(20-14)19-10-11-4-2-1-3-5-11/h1-9H,10H2/b13-8+
InChIKeyDGTNRCJOXSDJCJ-MDWZMJQESA-N
MW317.46 g/mol
LogP4.65
Rot. Bonds3

About (4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one

(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one (PubChem CID 2191251) has the molecular formula C15H11NOS3 and a molecular weight of 317.46 g/mol. Its IUPAC name is (4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
PubChem CID2191251
Molecular FormulaC15H11NOS3
Molecular Weight317.46 g/mol
Exact Mass317.00
IUPAC Name(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccccc2)=N/C1=C/c1ccsc1
InChIInChI=1S/C15H11NOS3/c17-14-13(8-12-6-7-18-9-12)16-15(20-14)19-10-11-4-2-1-3-5-11/h1-9H,10H2/b13-8+
InChIKeyDGTNRCJOXSDJCJ-MDWZMJQESA-N
XLogP4.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.65
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'}

Analyze (4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
CID 891524
(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2191287
(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
CID 2181756
2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one
CID 891520
[4-[(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-bromo-6-methoxyphenyl] acetate
CID 2940741
(4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one
CID 2191217
2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2940499
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
CID 2181241
2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2935080
(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one
CID 1310484
2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one
CID 2940508
(5E)-3-phenyl-2-prop-2-enylsulfanyl-5-(thiophen-3-ylmethylidene)imidazol-4-one
CID 12005097

Frequently Asked Questions

What is the IUPAC name of (4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one?
The IUPAC name of (4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one (CID 2191251) is (4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one?
The canonical SMILES for (4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one is O=C1SC(SCc2ccccc2)=N/C1=C/c1ccsc1.
What is the InChIKey of (4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one?
The InChIKey is DGTNRCJOXSDJCJ-MDWZMJQESA-N. The full InChI is InChI=1S/C15H11NOS3/c17-14-13(8-12-6-7-18-9-12)16-15(20-14)19-10-11-4-2-1-3-5-11/h1-9H,10H2/b13-8+.
What are the key properties of (4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one?
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one has a molecular weight of 317.46 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one is sourced from PubChem (CID 2191251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).