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

C15H11NO2S2 — CID 891524

IUPAC2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccccc2)=NC1=Cc1ccco1
InChIInChI=1S/C15H11NO2S2/c17-14-13(9-12-7-4-8-18-12)16-15(20-14)19-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyWDVHBVGZJCFUEG-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.18
Rot. Bonds3

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

2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one (PubChem CID 891524) has the molecular formula C15H11NO2S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
PubChem CID891524
Molecular FormulaC15H11NO2S2
Molecular Weight301.39 g/mol
Exact Mass301.02
IUPAC Name2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccccc2)=NC1=Cc1ccco1
InChIInChI=1S/C15H11NO2S2/c17-14-13(9-12-7-4-8-18-12)16-15(20-14)19-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyWDVHBVGZJCFUEG-UHFFFAOYSA-N
XLogP4.18
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.18
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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Related Compounds

2-benzylsulfanyl-4-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazol-5-one
CID 891520
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251
(4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one
CID 2191217
(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
CID 2181756
(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2191287
2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2935080
2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one
CID 2940508
(4Z)-2-benzylsulfanyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-thiazol-5-one
CID 2191014
(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one
CID 1310484
(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2191832
[4-[(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-bromo-6-methoxyphenyl] acetate
CID 2940741
4-[3-(furan-2-yl)prop-2-enylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 885764

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one?
The IUPAC name of 2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one (CID 891524) is 2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one.
What is the SMILES notation for 2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one?
The canonical SMILES for 2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one is O=C1SC(SCc2ccccc2)=NC1=Cc1ccco1.
What is the InChIKey of 2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one?
The InChIKey is WDVHBVGZJCFUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S2/c17-14-13(9-12-7-4-8-18-12)16-15(20-14)19-10-11-5-2-1-3-6-11/h1-9H,10H2.
What are the key properties of 2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one?
2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one has a molecular weight of 301.39 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one is sourced from PubChem (CID 891524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).