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

C20H19NO2S2 — CID 2181756

IUPAC(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
SMILESCCOc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1C
InChIInChI=1S/C20H19NO2S2/c1-3-23-18-10-9-16(11-14(18)2)12-17-19(22)25-20(21-17)24-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b17-12-
InChIKeyMIZSEZGOYNNAFU-ATVHPVEESA-N
MW369.51 g/mol
LogP5.30
Rot. Bonds5

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

(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 2181756) has the molecular formula C20H19NO2S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
PubChem CID2181756
Molecular FormulaC20H19NO2S2
Molecular Weight369.51 g/mol
Exact Mass369.09
IUPAC Name(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
SMILESCCOc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1C
InChIInChI=1S/C20H19NO2S2/c1-3-23-18-10-9-16(11-14(18)2)12-17-19(22)25-20(21-17)24-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b17-12-
InChIKeyMIZSEZGOYNNAFU-ATVHPVEESA-N
XLogP5.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.30
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

4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2934940
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923504
(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2296571
2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2935080
(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2191287
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
CID 2181241
2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one
CID 2940508
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940520
2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2940499
(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 (4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of (4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one (CID 2181756) is (4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one is CCOc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1C.
What is the InChIKey of (4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is MIZSEZGOYNNAFU-ATVHPVEESA-N. The full InChI is InChI=1S/C20H19NO2S2/c1-3-23-18-10-9-16(11-14(18)2)12-17-19(22)25-20(21-17)24-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b17-12-.
What are the key properties of (4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one?
(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 369.51 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2181756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).