amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate

C24H24FN3O2S — CID 70973360

IUPACamino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate
SMILESNOC(=O)CCc1ccc(NCc2ccc3c(c2)N(c2ccccc2)CCS3)cc1F
InChIInChI=1S/C24H24FN3O2S/c25-21-15-19(9-7-18(21)8-11-24(29)30-26)27-16-17-6-10-23-22(14-17)28(12-13-31-23)20-4-2-1-3-5-20/h1-7,9-10,14-15,27H,8,11-13,16,26H2
InChIKeyJZGWTOYOLVETFS-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.03
Rot. Bonds7

About amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate

amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate (PubChem CID 70973360) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate.

Molecular Properties

Compound Nameamino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate
PubChem CID70973360
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Nameamino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate
SMILESNOC(=O)CCc1ccc(NCc2ccc3c(c2)N(c2ccccc2)CCS3)cc1F
InChIInChI=1S/C24H24FN3O2S/c25-21-15-19(9-7-18(21)8-11-24(29)30-26)27-16-17-6-10-23-22(14-17)28(12-13-31-23)20-4-2-1-3-5-20/h1-7,9-10,14-15,27H,8,11-13,16,26H2
InChIKeyJZGWTOYOLVETFS-UHFFFAOYSA-N
XLogP5.03
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate?
The IUPAC name of amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate (CID 70973360) is amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate.
What is the SMILES notation for amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate?
The canonical SMILES for amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate is NOC(=O)CCc1ccc(NCc2ccc3c(c2)N(c2ccccc2)CCS3)cc1F.
What is the InChIKey of amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate?
The InChIKey is JZGWTOYOLVETFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c25-21-15-19(9-7-18(21)8-11-24(29)30-26)27-16-17-6-10-23-22(14-17)28(12-13-31-23)20-4-2-1-3-5-20/h1-7,9-10,14-15,27H,8,11-13,16,26H2.
What are the key properties of amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate?
amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate has a molecular weight of 437.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoate is sourced from PubChem (CID 70973360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).