(4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone

C17H12BrN3O3S — CID 1332599

IUPAC(4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone
SMILESCn1ccnc1Sc1ccc([N+](=O)[O-])cc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrN3O3S/c1-20-9-8-19-17(20)25-15-7-6-13(21(23)24)10-14(15)16(22)11-2-4-12(18)5-3-11/h2-10H,1H3
InChIKeyNNSJOMNBFOEIIU-UHFFFAOYSA-N
MW418.27 g/mol
LogP4.47
Rot. Bonds5

About (4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone

(4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone (PubChem CID 1332599) has the molecular formula C17H12BrN3O3S and a molecular weight of 418.27 g/mol. Its IUPAC name is (4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone
PubChem CID1332599
Molecular FormulaC17H12BrN3O3S
Molecular Weight418.27 g/mol
Exact Mass416.98
IUPAC Name(4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone
SMILESCn1ccnc1Sc1ccc([N+](=O)[O-])cc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrN3O3S/c1-20-9-8-19-17(20)25-15-7-6-13(21(23)24)10-14(15)16(22)11-2-4-12(18)5-3-11/h2-10H,1H3
InChIKeyNNSJOMNBFOEIIU-UHFFFAOYSA-N
XLogP4.47
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 54.47
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

(4-bromophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2926010
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
4-amino-N-methyl-3-(1-methylimidazol-2-yl)sulfanylbenzamide
CID 63357331
3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide
CID 19594476
3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride
CID 71903071
6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439467
2-bromo-6-(1-methylimidazol-2-yl)sulfanylbenzoic acid
CID 114888741
2-hydrazinyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitrobenzamide
CID 63293487
(2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 40529153
[2-(4-bromophenyl)-4-nitrophenyl]-phenylmethanone
CID 174903264

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone?
The IUPAC name of (4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone (CID 1332599) is (4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone.
What is the SMILES notation for (4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone?
The canonical SMILES for (4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone is Cn1ccnc1Sc1ccc([N+](=O)[O-])cc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone?
The InChIKey is NNSJOMNBFOEIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O3S/c1-20-9-8-19-17(20)25-15-7-6-13(21(23)24)10-14(15)16(22)11-2-4-12(18)5-3-11/h2-10H,1H3.
What are the key properties of (4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone?
(4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone has a molecular weight of 418.27 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone is sourced from PubChem (CID 1332599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).