(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone

C18H15N3O3S — CID 133300751

IUPAC(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone
SMILESCc1ccccc1Sc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O3S/c1-12-5-3-4-6-15(12)25-16-8-7-13(11-14(16)21(23)24)17(22)18-19-9-10-20(18)2/h3-11H,1-2H3
InChIKeyFBWGWCMONKWXHG-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.02
Rot. Bonds5

About (1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone

(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone (PubChem CID 133300751) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone
PubChem CID133300751
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone
SMILESCc1ccccc1Sc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O3S/c1-12-5-3-4-6-15(12)25-16-8-7-13(11-14(16)21(23)24)17(22)18-19-9-10-20(18)2/h3-11H,1-2H3
InChIKeyFBWGWCMONKWXHG-UHFFFAOYSA-N
XLogP4.02
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone
CID 133309573
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
(1-methylimidazol-2-yl)-[3-nitro-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanone
CID 133309571
(1-methylimidazol-2-yl)-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
CID 76935026
[4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301498
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
(1-methylimidazol-2-yl)-(3-nitro-4-quinoxalin-6-yloxyphenyl)methanone
CID 133406613
N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide
CID 31933737
[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899
(1-methylimidazol-2-yl)-naphthalen-2-ylmethanone
CID 60660061
[4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 56794957

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone (CID 133300751) is (1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone is Cc1ccccc1Sc1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-].
What is the InChIKey of (1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone?
The InChIKey is FBWGWCMONKWXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-12-5-3-4-6-15(12)25-16-8-7-13(11-14(16)21(23)24)17(22)18-19-9-10-20(18)2/h3-11H,1-2H3.
What are the key properties of (1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone?
(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone has a molecular weight of 353.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone is sourced from PubChem (CID 133300751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).