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

C16H15FN2OS — CID 103296057

IUPAC(5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESCc1cc(N)cc(C(=O)N2CCSc3ccccc32)c1F
InChIInChI=1S/C16H15FN2OS/c1-10-8-11(18)9-12(15(10)17)16(20)19-6-7-21-14-5-3-2-4-13(14)19/h2-5,8-9H,6-7,18H2,1H3
InChIKeyYPEMBYVAIBNFLO-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.47
Rot. Bonds1

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

(5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (PubChem CID 103296057) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is (5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
PubChem CID103296057
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name(5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESCc1cc(N)cc(C(=O)N2CCSc3ccccc32)c1F
InChIInChI=1S/C16H15FN2OS/c1-10-8-11(18)9-12(15(10)17)16(20)19-6-7-21-14-5-3-2-4-13(14)19/h2-5,8-9H,6-7,18H2,1H3
InChIKeyYPEMBYVAIBNFLO-UHFFFAOYSA-N
XLogP3.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.47
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

(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 107120654
2,3-dihydro-1,4-benzothiazin-4-yl-(2-fluoro-5-methylphenyl)methanone
CID 62509753
(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
(2,6-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 78780639
(4-amino-1-ethylpyrrol-2-yl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 61117886
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82810516
(5-amino-2-fluoro-3-methylphenyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 103295777
(5-amino-2-fluoro-3-methylphenyl)-piperidin-1-ylmethanone
CID 103295707
2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 78828966
2,3-dihydro-1,4-benzothiazin-4-yl-(6-fluoro-2-pyridinyl)methanone
CID 113323424
(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51065210

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The IUPAC name of (5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (CID 103296057) is (5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.
What is the SMILES notation for (5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The canonical SMILES for (5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is Cc1cc(N)cc(C(=O)N2CCSc3ccccc32)c1F.
What is the InChIKey of (5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The InChIKey is YPEMBYVAIBNFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-10-8-11(18)9-12(15(10)17)16(20)19-6-7-21-14-5-3-2-4-13(14)19/h2-5,8-9H,6-7,18H2,1H3.
What are the key properties of (5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
(5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone has a molecular weight of 302.37 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-fluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is sourced from PubChem (CID 103296057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).