3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one

C15H9N3O4S — CID 71915245

IUPAC3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1Cc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C15H9N3O4S/c19-15-17(11-3-1-2-4-13(11)23-15)8-14-16-10-7-9(18(20)21)5-6-12(10)22-14/h1-7H,8H2
InChIKeyPMMQHUUOZFHYNI-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.16
Rot. Bonds3

About 3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one

3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one (PubChem CID 71915245) has the molecular formula C15H9N3O4S and a molecular weight of 327.32 g/mol. Its IUPAC name is 3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one
PubChem CID71915245
Molecular FormulaC15H9N3O4S
Molecular Weight327.32 g/mol
Exact Mass327.03
IUPAC Name3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1Cc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C15H9N3O4S/c19-15-17(11-3-1-2-4-13(11)23-15)8-14-16-10-7-9(18(20)21)5-6-12(10)22-14/h1-7H,8H2
InChIKeyPMMQHUUOZFHYNI-UHFFFAOYSA-N
XLogP3.16
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.16
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 3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one (CID 71915245) is 3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1Cc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is PMMQHUUOZFHYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O4S/c19-15-17(11-3-1-2-4-13(11)23-15)8-14-16-10-7-9(18(20)21)5-6-12(10)22-14/h1-7H,8H2.
What are the key properties of 3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one?
3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 327.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 71915245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).