2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one

C20H19NO3S2 — CID 2935080

IUPAC2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
SMILESCCOc1cccc(C=C2N=C(SCc3ccccc3)SC2=O)c1OC
InChIInChI=1S/C20H19NO3S2/c1-3-24-17-11-7-10-15(18(17)23-2)12-16-19(22)26-20(21-16)25-13-14-8-5-4-6-9-14/h4-12H,3,13H2,1-2H3
InChIKeyZJAANPFHHRARHE-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.00
Rot. Bonds6

About 2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one

2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 2935080) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
PubChem CID2935080
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
SMILESCCOc1cccc(C=C2N=C(SCc3ccccc3)SC2=O)c1OC
InChIInChI=1S/C20H19NO3S2/c1-3-24-17-11-7-10-15(18(17)23-2)12-16-19(22)26-20(21-16)25-13-14-8-5-4-6-9-14/h4-12H,3,13H2,1-2H3
InChIKeyZJAANPFHHRARHE-UHFFFAOYSA-N
XLogP5.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(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-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one
CID 2940508
2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
CID 891524
(4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one
CID 2191217
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940520
[4-[(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-bromo-6-methoxyphenyl] acetate
CID 2940741
(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one
CID 1310484
(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2296571
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251
(4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313670
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2298196

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of 2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one (CID 2935080) is 2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for 2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for 2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one is CCOc1cccc(C=C2N=C(SCc3ccccc3)SC2=O)c1OC.
What is the InChIKey of 2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is ZJAANPFHHRARHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-3-24-17-11-7-10-15(18(17)23-2)12-16-19(22)26-20(21-16)25-13-14-8-5-4-6-9-14/h4-12H,3,13H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one?
2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 385.51 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2935080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).