(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

C15H12F2N2OS — CID 107120654

IUPAC(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESNc1cc(F)cc(C(=O)N2CCSc3ccccc32)c1F
InChIInChI=1S/C15H12F2N2OS/c16-9-7-10(14(17)11(18)8-9)15(20)19-5-6-21-13-4-2-1-3-12(13)19/h1-4,7-8H,5-6,18H2
InChIKeyHGCWFIKTXXJALH-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.30
Rot. Bonds1

About (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (PubChem CID 107120654) has the molecular formula C15H12F2N2OS and a molecular weight of 306.34 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
PubChem CID107120654
Molecular FormulaC15H12F2N2OS
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESNc1cc(F)cc(C(=O)N2CCSc3ccccc32)c1F
InChIInChI=1S/C15H12F2N2OS/c16-9-7-10(14(17)11(18)8-9)15(20)19-5-6-21-13-4-2-1-3-12(13)19/h1-4,7-8H,5-6,18H2
InChIKeyHGCWFIKTXXJALH-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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Related Compounds

(5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 103296057
(3-amino-2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 79758454
2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084
2,3-dihydro-1,4-benzothiazin-4-yl-(2-fluoro-5-methylphenyl)methanone
CID 62509753
(2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 78780639
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone
CID 61038023
2,3-dihydro-1,4-benzothiazin-4-yl-(6-fluoro-2-pyridinyl)methanone
CID 113323424
(5-bromo-2-chloro-3-pyridinyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 62001205
(4-amino-1-ethylpyrrol-2-yl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 61117886
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
(3-bromophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51155277
[4-(aminomethyl)phenyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 61260592

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (CID 107120654) is (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is Nc1cc(F)cc(C(=O)N2CCSc3ccccc32)c1F.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The InChIKey is HGCWFIKTXXJALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2OS/c16-9-7-10(14(17)11(18)8-9)15(20)19-5-6-21-13-4-2-1-3-12(13)19/h1-4,7-8H,5-6,18H2.
What are the key properties of (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
(3-amino-2,5-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-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is sourced from PubChem (CID 107120654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).