5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H14N4O5S — CID 2331531

IUPAC5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N4O5S/c1-11-14(10-15-19(27)22-21(31)23-20(15)28)16-7-2-3-8-24(16)17(11)18(26)12-5-4-6-13(9-12)25(29)30/h2-10H,1H3,(H2,22,23,27,28,31)
InChIKeyFJSLKEPNTAAFGQ-UHFFFAOYSA-N
MW434.43 g/mol
LogP2.30
Rot. Bonds4

About 5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2331531) has the molecular formula C21H14N4O5S and a molecular weight of 434.43 g/mol. Its IUPAC name is 5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2331531
Molecular FormulaC21H14N4O5S
Molecular Weight434.43 g/mol
Exact Mass434.07
IUPAC Name5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N4O5S/c1-11-14(10-15-19(27)22-21(31)23-20(15)28)16-7-2-3-8-24(16)17(11)18(26)12-5-4-6-13(9-12)25(29)30/h2-10H,1H3,(H2,22,23,27,28,31)
InChIKeyFJSLKEPNTAAFGQ-UHFFFAOYSA-N
XLogP2.30
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2,3-bis(4-nitrobenzoyl)indolizin-1-yl]-(4-nitrophenyl)methanone
CID 10030781
2-amino-N-(2-ethylphenyl)-3-(3-nitrobenzoyl)indolizine-1-carboxamide
CID 16955655
[1-(cyclohexen-1-yl)-2-methylindolizin-3-yl]-(3,5-dinitrophenyl)methanone
CID 2329209
[2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone
CID 46262324
5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 676834
3-(1-bromo-2-methylindolizine-3-carbonyl)benzoic acid
CID 174680935
3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 948057
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4106049
[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid
CID 141077322

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2331531) is 5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FJSLKEPNTAAFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O5S/c1-11-14(10-15-19(27)22-21(31)23-20(15)28)16-7-2-3-8-24(16)17(11)18(26)12-5-4-6-13(9-12)25(29)30/h2-10H,1H3,(H2,22,23,27,28,31).
What are the key properties of 5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 434.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2331531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).