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

C22H24N2O2S2 — CID 2940508

IUPAC2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one
SMILESCCN(CC)c1ccc(C=C2N=C(SCc3ccccc3)SC2=O)c(OC)c1
InChIInChI=1S/C22H24N2O2S2/c1-4-24(5-2)18-12-11-17(20(14-18)26-3)13-19-21(25)28-22(23-19)27-15-16-9-7-6-8-10-16/h6-14H,4-5,15H2,1-3H3
InChIKeyUTDXZQPBMJYDRI-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.45
Rot. Bonds7

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

2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one (PubChem CID 2940508) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one
PubChem CID2940508
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC Name2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one
SMILESCCN(CC)c1ccc(C=C2N=C(SCc3ccccc3)SC2=O)c(OC)c1
InChIInChI=1S/C22H24N2O2S2/c1-4-24(5-2)18-12-11-17(20(14-18)26-3)13-19-21(25)28-22(23-19)27-15-16-9-7-6-8-10-16/h6-14H,4-5,15H2,1-3H3
InChIKeyUTDXZQPBMJYDRI-UHFFFAOYSA-N
XLogP5.45
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
CID 2181756
(4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one
CID 2191217
[4-[(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-bromo-6-methoxyphenyl] acetate
CID 2940741
2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
CID 891524
(5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 5289648
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251
(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2230574
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2298196
(3E)-3-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126202963
(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one
CID 1310484

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one?
The IUPAC name of 2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one (CID 2940508) is 2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for 2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one?
The canonical SMILES for 2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one is CCN(CC)c1ccc(C=C2N=C(SCc3ccccc3)SC2=O)c(OC)c1.
What is the InChIKey of 2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one?
The InChIKey is UTDXZQPBMJYDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c1-4-24(5-2)18-12-11-17(20(14-18)26-3)13-19-21(25)28-22(23-19)27-15-16-9-7-6-8-10-16/h6-14H,4-5,15H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one?
2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one has a molecular weight of 412.58 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2940508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).