4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one

C20H23N3O3S — CID 18675419

IUPAC4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one
SMILESCCN(CC)CCN1C(=O)C(c2ccccc2)Sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H23N3O3S/c1-3-21(4-2)12-13-22-17-11-10-16(23(25)26)14-18(17)27-19(20(22)24)15-8-6-5-7-9-15/h5-11,14,19H,3-4,12-13H2,1-2H3
InChIKeyOGSQGRBFHGXZKP-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.12
Rot. Bonds7

About 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one

4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one (PubChem CID 18675419) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one
PubChem CID18675419
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one
SMILESCCN(CC)CCN1C(=O)C(c2ccccc2)Sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H23N3O3S/c1-3-21(4-2)12-13-22-17-11-10-16(23(25)26)14-18(17)27-19(20(22)24)15-8-6-5-7-9-15/h5-11,14,19H,3-4,12-13H2,1-2H3
InChIKeyOGSQGRBFHGXZKP-UHFFFAOYSA-N
XLogP4.12
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.12
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 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one (CID 18675419) is 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one is CCN(CC)CCN1C(=O)C(c2ccccc2)Sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one?
The InChIKey is OGSQGRBFHGXZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-21(4-2)12-13-22-17-11-10-16(23(25)26)14-18(17)27-19(20(22)24)15-8-6-5-7-9-15/h5-11,14,19H,3-4,12-13H2,1-2H3.
What are the key properties of 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one?
4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one has a molecular weight of 385.49 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 18675419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).