[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate

C30H24FN3O3S — CID 57043885

IUPAC[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OC1=C(C(=O)Nc2ccccn2)N(C)Sc2ccccc21)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C30H24FN3O3S/c1-19(21-15-16-22(24(31)18-21)20-10-4-3-5-11-20)30(36)37-28-23-12-6-7-13-25(23)38-34(2)27(28)29(35)33-26-14-8-9-17-32-26/h3-19H,1-2H3,(H,32,33,35)
InChIKeyHBYIFWUIZHHBCO-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.49
Rot. Bonds6

About [2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate

[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 57043885) has the molecular formula C30H24FN3O3S and a molecular weight of 525.61 g/mol. Its IUPAC name is [2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID57043885
Molecular FormulaC30H24FN3O3S
Molecular Weight525.61 g/mol
Exact Mass525.15
IUPAC Name[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OC1=C(C(=O)Nc2ccccn2)N(C)Sc2ccccc21)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C30H24FN3O3S/c1-19(21-15-16-22(24(31)18-21)20-10-4-3-5-11-20)30(36)37-28-23-12-6-7-13-25(23)38-34(2)27(28)29(35)33-26-14-8-9-17-32-26/h3-19H,1-2H3,(H,32,33,35)
InChIKeyHBYIFWUIZHHBCO-UHFFFAOYSA-N
XLogP6.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of [2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate (CID 57043885) is [2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for [2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for [2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OC1=C(C(=O)Nc2ccccn2)N(C)Sc2ccccc21)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of [2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is HBYIFWUIZHHBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN3O3S/c1-19(21-15-16-22(24(31)18-21)20-10-4-3-5-11-20)30(36)37-28-23-12-6-7-13-25(23)38-34(2)27(28)29(35)33-26-14-8-9-17-32-26/h3-19H,1-2H3,(H,32,33,35).
What are the key properties of [2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate?
[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 525.61 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 57043885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).