(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H16N4O3S — CID 6520756

IUPAC(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16N4O3S/c26-20-16(22-21(29)23-20)10-14-12-25(15-4-2-1-3-5-15)24-19(14)13-6-7-17-18(11-13)28-9-8-27-17/h1-7,10-12H,8-9H2,(H2,22,23,26,29)/b16-10-
InChIKeyNYQQDRKWCJYXGL-YBEGLDIGSA-N
MW404.45 g/mol
LogP2.66
Rot. Bonds3

About (5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 6520756) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is (5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID6520756
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16N4O3S/c26-20-16(22-21(29)23-20)10-14-12-25(15-4-2-1-3-5-15)24-19(14)13-6-7-17-18(11-13)28-9-8-27-17/h1-7,10-12H,8-9H2,(H2,22,23,26,29)/b16-10-
InChIKeyNYQQDRKWCJYXGL-YBEGLDIGSA-N
XLogP2.66
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5109137
5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3834523
(5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 163663114
(2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one
CID 92997798
(5Z)-3-cyclohexyl-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18829917
(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6132361
(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2361702
2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4505609
5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1351470
(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6235927
4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline
CID 3493540
(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6533966

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 6520756) is (5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NYQQDRKWCJYXGL-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H16N4O3S/c26-20-16(22-21(29)23-20)10-14-12-25(15-4-2-1-3-5-15)24-19(14)13-6-7-17-18(11-13)28-9-8-27-17/h1-7,10-12H,8-9H2,(H2,22,23,26,29)/b16-10-.
What are the key properties of (5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 404.45 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6520756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).