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

C21H16N2O2S2 — CID 1310484

IUPAC(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one
SMILESCC(=O)n1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)c2ccccc21
InChIInChI=1S/C21H16N2O2S2/c1-14(24)23-12-16(17-9-5-6-10-19(17)23)11-18-20(25)27-21(22-18)26-13-15-7-3-2-4-8-15/h2-12H,13H2,1H3/b18-11-
InChIKeyUNNDSKWTULHTBR-WQRHYEAKSA-N
MW392.51 g/mol
LogP5.21
Rot. Bonds3

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

(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one (PubChem CID 1310484) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is (4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one
PubChem CID1310484
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC Name(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one
SMILESCC(=O)n1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)c2ccccc21
InChIInChI=1S/C21H16N2O2S2/c1-14(24)23-12-16(17-9-5-6-10-19(17)23)11-18-20(25)27-21(22-18)26-13-15-7-3-2-4-8-15/h2-12H,13H2,1H3/b18-11-
InChIKeyUNNDSKWTULHTBR-WQRHYEAKSA-N
XLogP5.21
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.21
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

2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2935080
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251
2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
CID 891524
[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-[(2-bromophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 139610965
2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one
CID 2940508
(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2191287
4-[(1-acetylindol-3-yl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one
CID 3655392
(E)-4-(1-acetylindol-3-yl)but-3-en-2-one
CID 775095
(2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 71580729
1-[3-(hydroxymethyl)indol-1-yl]ethanone
CID 24819149

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one (CID 1310484) is (4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one is CC(=O)n1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)c2ccccc21.
What is the InChIKey of (4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one?
The InChIKey is UNNDSKWTULHTBR-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H16N2O2S2/c1-14(24)23-12-16(17-9-5-6-10-19(17)23)11-18-20(25)27-21(22-18)26-13-15-7-3-2-4-8-15/h2-12H,13H2,1H3/b18-11-.
What are the key properties of (4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one has a molecular weight of 392.51 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1-acetylindol-3-yl)methylidene]-2-benzylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 1310484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).