3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide

C13H15N3O5S — CID 71975112

IUPAC3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1Cc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H15N3O5S/c1-9-8-22(19,20)5-4-15(9)7-13-14-11-6-10(16(17)18)2-3-12(11)21-13/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyHVLLYKNFGNCQMO-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.35
Rot. Bonds3

About 3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide

3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 71975112) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID71975112
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1Cc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H15N3O5S/c1-9-8-22(19,20)5-4-15(9)7-13-14-11-6-10(16(17)18)2-3-12(11)21-13/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyHVLLYKNFGNCQMO-UHFFFAOYSA-N
XLogP1.35
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.35
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'}

Analyze 3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide (CID 71975112) is 3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide is CC1CS(=O)(=O)CCN1Cc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is HVLLYKNFGNCQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-9-8-22(19,20)5-4-15(9)7-13-14-11-6-10(16(17)18)2-3-12(11)21-13/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 325.35 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 71975112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).