2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole

C13H12N4O3S — CID 4080142

IUPAC2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nc2ccccc2o1
InChIInChI=1S/C13H12N4O3S/c1-9-14-8-12(17(18)19)16(9)6-7-21-13-15-10-4-2-3-5-11(10)20-13/h2-5,8H,6-7H2,1H3
InChIKeyMJDMJBHESFSGEU-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.03
Rot. Bonds5

About 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole

2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole (PubChem CID 4080142) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole
PubChem CID4080142
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nc2ccccc2o1
InChIInChI=1S/C13H12N4O3S/c1-9-14-8-12(17(18)19)16(9)6-7-21-13-15-10-4-2-3-5-11(10)20-13/h2-5,8H,6-7H2,1H3
InChIKeyMJDMJBHESFSGEU-UHFFFAOYSA-N
XLogP3.03
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole (CID 4080142) is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole is Cc1ncc([N+](=O)[O-])n1CCSc1nc2ccccc2o1.
What is the InChIKey of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole?
The InChIKey is MJDMJBHESFSGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-9-14-8-12(17(18)19)16(9)6-7-21-13-15-10-4-2-3-5-11(10)20-13/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole?
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole has a molecular weight of 304.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 4080142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).