(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone

C16H15N3O3S — CID 71917360

IUPAC(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone
SMILESCC1(C)CN(C(=O)c2ccc([N+](=O)[O-])cn2)c2ccccc2S1
InChIInChI=1S/C16H15N3O3S/c1-16(2)10-18(13-5-3-4-6-14(13)23-16)15(20)12-8-7-11(9-17-12)19(21)22/h3-9H,10H2,1-2H3
InChIKeyMBPGDBKCMXDROD-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.52
Rot. Bonds2

About (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone

(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone (PubChem CID 71917360) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone
PubChem CID71917360
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone
SMILESCC1(C)CN(C(=O)c2ccc([N+](=O)[O-])cn2)c2ccccc2S1
InChIInChI=1S/C16H15N3O3S/c1-16(2)10-18(13-5-3-4-6-14(13)23-16)15(20)12-8-7-11(9-17-12)19(21)22/h3-9H,10H2,1-2H3
InChIKeyMBPGDBKCMXDROD-UHFFFAOYSA-N
XLogP3.52
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone?
The IUPAC name of (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone (CID 71917360) is (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone.
What is the SMILES notation for (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone?
The canonical SMILES for (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone is CC1(C)CN(C(=O)c2ccc([N+](=O)[O-])cn2)c2ccccc2S1.
What is the InChIKey of (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone?
The InChIKey is MBPGDBKCMXDROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-16(2)10-18(13-5-3-4-6-14(13)23-16)15(20)12-8-7-11(9-17-12)19(21)22/h3-9H,10H2,1-2H3.
What are the key properties of (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone?
(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone has a molecular weight of 329.38 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone is sourced from PubChem (CID 71917360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).