(2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium

C15H14N3O4S+ — CID 137052631

IUPAC(2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium
SMILESCC1=[N+]([O-])[C@](C)(c2cccc([N+](=O)[O-])c2)[N+](O)=C1c1cccs1
InChIInChI=1S/C15H14N3O4S/c1-10-14(13-7-4-8-23-13)17(20)15(2,16(10)19)11-5-3-6-12(9-11)18(21)22/h3-9,20H,1-2H3/q+1/t15-/m0/s1
InChIKeyATECXHYTJNSHNU-HNNXBMFYSA-N
MW332.36 g/mol
LogP2.70
Rot. Bonds3

About (2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium

(2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium (PubChem CID 137052631) has the molecular formula C15H14N3O4S+ and a molecular weight of 332.36 g/mol. Its IUPAC name is (2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium.

Molecular Properties

Compound Name(2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium
PubChem CID137052631
Molecular FormulaC15H14N3O4S+
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Name(2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium
SMILESCC1=[N+]([O-])[C@](C)(c2cccc([N+](=O)[O-])c2)[N+](O)=C1c1cccs1
InChIInChI=1S/C15H14N3O4S/c1-10-14(13-7-4-8-23-13)17(20)15(2,16(10)19)11-5-3-6-12(9-11)18(21)22/h3-9,20H,1-2H3/q+1/t15-/m0/s1
InChIKeyATECXHYTJNSHNU-HNNXBMFYSA-N
XLogP2.70
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-methyl-5-nitrophenyl)thiophene
CID 57000344
2-(4-nitrophenyl)thiophene
CID 609512
N-(3-nitrophenyl)-4-thiophen-2-ylbenzamide
CID 4730837
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
CID 174796132
CID 174796132
1-methyl-3-nitrobenzene
CID 7422
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione
CID 86992192
N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 46661601

Frequently Asked Questions

What is the IUPAC name of (2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium?
The IUPAC name of (2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium (CID 137052631) is (2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium.
What is the SMILES notation for (2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium?
The canonical SMILES for (2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium is CC1=[N+]([O-])[C@](C)(c2cccc([N+](=O)[O-])c2)[N+](O)=C1c1cccs1.
What is the InChIKey of (2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium?
The InChIKey is ATECXHYTJNSHNU-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H14N3O4S/c1-10-14(13-7-4-8-23-13)17(20)15(2,16(10)19)11-5-3-6-12(9-11)18(21)22/h3-9,20H,1-2H3/q+1/t15-/m0/s1.
What are the key properties of (2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium?
(2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium has a molecular weight of 332.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium is sourced from PubChem (CID 137052631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).