N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide

C26H21N3O4S — CID 67785698

IUPACN-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide
SMILESO=C(CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1)C1CNSc2ccccc21
InChIInChI=1S/C26H21N3O4S/c30-22(21-14-27-34-23-13-7-6-10-18(21)23)15-28(17-8-2-1-3-9-17)24(31)16-29-25(32)19-11-4-5-12-20(19)26(29)33/h1-13,21,27H,14-16H2
InChIKeyUTLICJBVZDZINX-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.28
Rot. Bonds6

About N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide

N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide (PubChem CID 67785698) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide
PubChem CID67785698
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC NameN-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide
SMILESO=C(CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1)C1CNSc2ccccc21
InChIInChI=1S/C26H21N3O4S/c30-22(21-14-27-34-23-13-7-6-10-18(21)23)15-28(17-8-2-1-3-9-17)24(31)16-29-25(32)19-11-4-5-12-20(19)26(29)33/h1-13,21,27H,14-16H2
InChIKeyUTLICJBVZDZINX-UHFFFAOYSA-N
XLogP3.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide?
The IUPAC name of N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide (CID 67785698) is N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide?
The canonical SMILES for N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide is O=C(CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1)C1CNSc2ccccc21.
What is the InChIKey of N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide?
The InChIKey is UTLICJBVZDZINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c30-22(21-14-27-34-23-13-7-6-10-18(21)23)15-28(17-8-2-1-3-9-17)24(31)16-29-25(32)19-11-4-5-12-20(19)26(29)33/h1-13,21,27H,14-16H2.
What are the key properties of N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide?
N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide has a molecular weight of 471.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-1,2-benzothiazin-4-yl)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide is sourced from PubChem (CID 67785698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).