benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate

C15H10N2O5S — CID 11359429

IUPACbenzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate
SMILESO=C(OCc1ccccc1)Oc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C15H10N2O5S/c18-15(21-9-10-4-2-1-3-5-10)22-14-16-12-7-6-11(17(19)20)8-13(12)23-14/h1-8H,9H2
InChIKeyLMMZHGQDIOGCMH-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.92
Rot. Bonds4

About benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate

benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate (PubChem CID 11359429) has the molecular formula C15H10N2O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate.

Molecular Properties

Compound Namebenzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate
PubChem CID11359429
Molecular FormulaC15H10N2O5S
Molecular Weight330.32 g/mol
Exact Mass330.03
IUPAC Namebenzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate
SMILESO=C(OCc1ccccc1)Oc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C15H10N2O5S/c18-15(21-9-10-4-2-1-3-5-10)22-14-16-12-7-6-11(17(19)20)8-13(12)23-14/h1-8H,9H2
InChIKeyLMMZHGQDIOGCMH-UHFFFAOYSA-N
XLogP3.92
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.92
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 benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate?
The IUPAC name of benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate (CID 11359429) is benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate.
What is the SMILES notation for benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate?
The canonical SMILES for benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate is O=C(OCc1ccccc1)Oc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate?
The InChIKey is LMMZHGQDIOGCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5S/c18-15(21-9-10-4-2-1-3-5-10)22-14-16-12-7-6-11(17(19)20)8-13(12)23-14/h1-8H,9H2.
What are the key properties of benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate?
benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate has a molecular weight of 330.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate is sourced from PubChem (CID 11359429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).