2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one

C21H27N3O3S — CID 139718962

IUPAC2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCCNCCN)c(C2Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C21H27N3O3S/c1-24-17-6-3-4-7-19(17)28-20(21(24)25)16-14-15(26-2)8-9-18(16)27-13-5-11-23-12-10-22/h3-4,6-9,14,20,23H,5,10-13,22H2,1-2H3
InChIKeyXNOHPDFAXLFZPK-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.82
Rot. Bonds9

About 2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one

2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 139718962) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
PubChem CID139718962
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCCNCCN)c(C2Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C21H27N3O3S/c1-24-17-6-3-4-7-19(17)28-20(21(24)25)16-14-15(26-2)8-9-18(16)27-13-5-11-23-12-10-22/h3-4,6-9,14,20,23H,5,10-13,22H2,1-2H3
InChIKeyXNOHPDFAXLFZPK-UHFFFAOYSA-N
XLogP2.82
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (CID 139718962) is 2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is COc1ccc(OCCCNCCN)c(C2Sc3ccccc3N(C)C2=O)c1.
What is the InChIKey of 2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is XNOHPDFAXLFZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-24-17-6-3-4-7-19(17)28-20(21(24)25)16-14-15(26-2)8-9-18(16)27-13-5-11-23-12-10-22/h3-4,6-9,14,20,23H,5,10-13,22H2,1-2H3.
What are the key properties of 2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 401.53 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 139718962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).