(3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

C15H12F2N2OS — CID 79758454

IUPAC(3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESNc1ccc(F)c(C(=O)N2CCSc3ccccc32)c1F
InChIInChI=1S/C15H12F2N2OS/c16-9-5-6-10(18)14(17)13(9)15(20)19-7-8-21-12-4-2-1-3-11(12)19/h1-6H,7-8,18H2
InChIKeyUVKHLBVPLXLXBX-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.30
Rot. Bonds1

About (3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

(3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (PubChem CID 79758454) has the molecular formula C15H12F2N2OS and a molecular weight of 306.34 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
PubChem CID79758454
Molecular FormulaC15H12F2N2OS
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name(3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESNc1ccc(F)c(C(=O)N2CCSc3ccccc32)c1F
InChIInChI=1S/C15H12F2N2OS/c16-9-5-6-10(18)14(17)13(9)15(20)19-7-8-21-12-4-2-1-3-11(12)19/h1-6H,7-8,18H2
InChIKeyUVKHLBVPLXLXBX-UHFFFAOYSA-N
XLogP3.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (CID 79758454) is (3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is Nc1ccc(F)c(C(=O)N2CCSc3ccccc32)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The InChIKey is UVKHLBVPLXLXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2OS/c16-9-5-6-10(18)14(17)13(9)15(20)19-7-8-21-12-4-2-1-3-11(12)19/h1-6H,7-8,18H2.
What are the key properties of (3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
(3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone has a molecular weight of 306.34 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is sourced from PubChem (CID 79758454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).