(5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H15N3O3S — CID 6182103

IUPAC(5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=O)n1c(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc2ccccc21
InChIInChI=1S/C21H15N3O3S/c1-13(25)23-16(11-14-7-5-6-10-18(14)23)12-17-19(26)22-21(28)24(20(17)27)15-8-3-2-4-9-15/h2-12H,1H3,(H,22,26,28)/b17-12+
InChIKeyUYRKJGRBGMFTHH-SFQUDFHCSA-N
MW389.44 g/mol
LogP3.13
Rot. Bonds2

About (5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6182103) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is (5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6182103
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name(5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=O)n1c(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc2ccccc21
InChIInChI=1S/C21H15N3O3S/c1-13(25)23-16(11-14-7-5-6-10-18(14)23)12-17-19(26)22-21(28)24(20(17)27)15-8-3-2-4-9-15/h2-12H,1H3,(H,22,26,28)/b17-12+
InChIKeyUYRKJGRBGMFTHH-SFQUDFHCSA-N
XLogP3.13
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1040687
(5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5344589
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1355287
3-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5021372
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1341940
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1238668
2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 4556815
3-[5-[(5-methylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5039856
3-[2-[[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1018730
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
5-[(3-methylimidazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91284964

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6182103) is (5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(=O)n1c(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc2ccccc21.
What is the InChIKey of (5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UYRKJGRBGMFTHH-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H15N3O3S/c1-13(25)23-16(11-14-7-5-6-10-18(14)23)12-17-19(26)22-21(28)24(20(17)27)15-8-3-2-4-9-15/h2-12H,1H3,(H,22,26,28)/b17-12+.
What are the key properties of (5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 389.44 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-acetylindol-2-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6182103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).