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

C24H23FN2O2S — CID 59369131

IUPAC3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc3c(c2)N(c2ccccc2)CCS3)cc1F
InChIInChI=1S/C24H23FN2O2S/c25-21-15-19(9-7-18(21)8-11-24(28)29)26-16-17-6-10-23-22(14-17)27(12-13-30-23)20-4-2-1-3-5-20/h1-7,9-10,14-15,26H,8,11-13,16H2,(H,28,29)
InChIKeyAHMMFNGEZQYYHO-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.70
Rot. Bonds7

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

3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid (PubChem CID 59369131) has the molecular formula C24H23FN2O2S and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid
PubChem CID59369131
Molecular FormulaC24H23FN2O2S
Molecular Weight422.53 g/mol
Exact Mass422.15
IUPAC Name3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc3c(c2)N(c2ccccc2)CCS3)cc1F
InChIInChI=1S/C24H23FN2O2S/c25-21-15-19(9-7-18(21)8-11-24(28)29)26-16-17-6-10-23-22(14-17)27(12-13-30-23)20-4-2-1-3-5-20/h1-7,9-10,14-15,26H,8,11-13,16H2,(H,28,29)
InChIKeyAHMMFNGEZQYYHO-UHFFFAOYSA-N
XLogP5.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid (CID 59369131) is 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2ccc3c(c2)N(c2ccccc2)CCS3)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid?
The InChIKey is AHMMFNGEZQYYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O2S/c25-21-15-19(9-7-18(21)8-11-24(28)29)26-16-17-6-10-23-22(14-17)27(12-13-30-23)20-4-2-1-3-5-20/h1-7,9-10,14-15,26H,8,11-13,16H2,(H,28,29).
What are the key properties of 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid has a molecular weight of 422.53 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(4-phenyl-2,3-dihydro-1,4-benzothiazin-6-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59369131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).