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

C22H17N3O4S — CID 1040687

IUPAC(5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3cn(C(C)=O)c4ccccc34)C(=O)NC2=S)cc1
InChIInChI=1S/C22H17N3O4S/c1-13(26)24-12-14(17-5-3-4-6-19(17)24)11-18-20(27)23-22(30)25(21(18)28)15-7-9-16(29-2)10-8-15/h3-12H,1-2H3,(H,23,27,30)/b18-11+
InChIKeyMZCBTUKHBLHMNI-WOJGMQOQSA-N
MW419.46 g/mol
LogP3.14
Rot. Bonds3

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

(5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1040687) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is (5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1040687
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name(5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3cn(C(C)=O)c4ccccc34)C(=O)NC2=S)cc1
InChIInChI=1S/C22H17N3O4S/c1-13(26)24-12-14(17-5-3-4-6-19(17)24)11-18-20(27)23-22(30)25(21(18)28)15-7-9-16(29-2)10-8-15/h3-12H,1-2H3,(H,23,27,30)/b18-11+
InChIKeyMZCBTUKHBLHMNI-WOJGMQOQSA-N
XLogP3.14
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5003949
5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1007566
2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 171982255
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
2-[3-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124549382
1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3728484
5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6615696
1-(2,5-dimethoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4014913
1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870643
2-[3-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 3143602
N-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126215431

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1040687) is (5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C/c3cn(C(C)=O)c4ccccc34)C(=O)NC2=S)cc1.
What is the InChIKey of (5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MZCBTUKHBLHMNI-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-13(26)24-12-14(17-5-3-4-6-19(17)24)11-18-20(27)23-22(30)25(21(18)28)15-7-9-16(29-2)10-8-15/h3-12H,1-2H3,(H,23,27,30)/b18-11+.
What are the key properties of (5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 419.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1040687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).