4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one

C18H14N5O5S+ — CID 176516776

IUPAC4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
SMILESCc1ccc[n+](C2C(=O)NC(=S)C(=C=N)C2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H13N5O5S/c1-10-3-2-6-21(9-10)16-15(13(8-19)18(29)20-17(16)24)12-5-4-11(22(25)26)7-14(12)23(27)28/h2-7,9,15-16,19H,1H3/p+1
InChIKeyCVOHSDWVCQZTCW-UHFFFAOYSA-O
MW412.41 g/mol
LogP2.06
Rot. Bonds4

About 4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one

4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one (PubChem CID 176516776) has the molecular formula C18H14N5O5S+ and a molecular weight of 412.41 g/mol. Its IUPAC name is 4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one.

Molecular Properties

Compound Name4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
PubChem CID176516776
Molecular FormulaC18H14N5O5S+
Molecular Weight412.41 g/mol
Exact Mass412.07
IUPAC Name4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
SMILESCc1ccc[n+](C2C(=O)NC(=S)C(=C=N)C2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H13N5O5S/c1-10-3-2-6-21(9-10)16-15(13(8-19)18(29)20-17(16)24)12-5-4-11(22(25)26)7-14(12)23(27)28/h2-7,9,15-16,19H,1H3/p+1
InChIKeyCVOHSDWVCQZTCW-UHFFFAOYSA-O
XLogP2.06
TPSA143.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane
CID 125483526
3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione
CID 106695220
(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522837
5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate
CID 3366540
1-methyl-3-nitrobenzene
CID 7422
4-(4-bromo-2,5-dioxopyrrolidin-3-yl)-3-nitrobenzonitrile
CID 106695323
3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione
CID 106695218
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium
CID 139124088
N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline
CID 98550245
4-(2,4-dinitrophenyl)piperidine
CID 15925829

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one?
The IUPAC name of 4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one (CID 176516776) is 4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one.
What is the SMILES notation for 4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one?
The canonical SMILES for 4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one is Cc1ccc[n+](C2C(=O)NC(=S)C(=C=N)C2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one?
The InChIKey is CVOHSDWVCQZTCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13N5O5S/c1-10-3-2-6-21(9-10)16-15(13(8-19)18(29)20-17(16)24)12-5-4-11(22(25)26)7-14(12)23(27)28/h2-7,9,15-16,19H,1H3/p+1.
What are the key properties of 4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one?
4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one has a molecular weight of 412.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one is sourced from PubChem (CID 176516776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).