2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole

C18H14N4O3S — CID 1117872

IUPAC2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole
SMILESCc1nc([N+](=O)[O-])c(Sc2nc3ccccc3o2)n1Cc1ccccc1
InChIInChI=1S/C18H14N4O3S/c1-12-19-16(22(23)24)17(21(12)11-13-7-3-2-4-8-13)26-18-20-14-9-5-6-10-15(14)25-18/h2-10H,11H2,1H3
InChIKeyWWWYPCXRERXMGO-UHFFFAOYSA-N
MW366.40 g/mol
LogP4.44
Rot. Bonds5

About 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole

2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole (PubChem CID 1117872) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole
PubChem CID1117872
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole
SMILESCc1nc([N+](=O)[O-])c(Sc2nc3ccccc3o2)n1Cc1ccccc1
InChIInChI=1S/C18H14N4O3S/c1-12-19-16(22(23)24)17(21(12)11-13-7-3-2-4-8-13)26-18-20-14-9-5-6-10-15(14)25-18/h2-10H,11H2,1H3
InChIKeyWWWYPCXRERXMGO-UHFFFAOYSA-N
XLogP4.44
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Vas-2870
CID 4058452
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 666257
N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine
CID 172869028
Benzoxazole, 2-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-
CID 364608
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-1,3-dimethyl-8-(3-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 666659
2-{[(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl]thio}-1,3-benzoxazole
CID 2927162
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 3939743
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide
CID 46855155
2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide
CID 46855157
4-(1,3-Benzoxazol-2-ylsulfanyl)-8-benzyl-2-propylsulfanylpteridin-7-one
CID 145975669
N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methyl-1-phenylmethanamine
CID 178301932
6-(1,3-Benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine
CID 3564117

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole?
The IUPAC name of 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole (CID 1117872) is 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole is Cc1nc([N+](=O)[O-])c(Sc2nc3ccccc3o2)n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole?
The InChIKey is WWWYPCXRERXMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-12-19-16(22(23)24)17(21(12)11-13-7-3-2-4-8-13)26-18-20-14-9-5-6-10-15(14)25-18/h2-10H,11H2,1H3.
What are the key properties of 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole?
2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole has a molecular weight of 366.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole is sourced from PubChem (CID 1117872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).