2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid

C35H44N2O11S — CID 67919538

IUPAC2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid
SMILESCCN(CCCCOc1ccc(OC)cc1C1Sc2ccccc2N(C)C1=O)CCOc1ccc(OC)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C33H42N2O7S.C2H2O4/c1-7-35(19-21-42-28-17-16-27(38-4)30(39-5)31(28)40-6)18-10-11-20-41-26-15-14-23(37-3)22-24(26)32-33(36)34(2)25-12-8-9-13-29(25)43-32;3-1(4)2(5)6/h8-9,12-17,22,32H,7,10-11,18-21H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyJLNXQAPFROGPDB-UHFFFAOYSA-N
MW700.81 g/mol
LogP5.25
Rot. Bonds16

About 2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid

2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid (PubChem CID 67919538) has the molecular formula C35H44N2O11S and a molecular weight of 700.81 g/mol. Its IUPAC name is 2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid.

Molecular Properties

Compound Name2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid
PubChem CID67919538
Molecular FormulaC35H44N2O11S
Molecular Weight700.81 g/mol
Exact Mass700.27
IUPAC Name2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid
SMILESCCN(CCCCOc1ccc(OC)cc1C1Sc2ccccc2N(C)C1=O)CCOc1ccc(OC)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C33H42N2O7S.C2H2O4/c1-7-35(19-21-42-28-17-16-27(38-4)30(39-5)31(28)40-6)18-10-11-20-41-26-15-14-23(37-3)22-24(26)32-33(36)34(2)25-12-8-9-13-29(25)43-32;3-1(4)2(5)6/h8-9,12-17,22,32H,7,10-11,18-21H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyJLNXQAPFROGPDB-UHFFFAOYSA-N
XLogP5.25
TPSA153.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.81
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid?
The IUPAC name of 2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid (CID 67919538) is 2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid.
What is the SMILES notation for 2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid?
The canonical SMILES for 2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid is CCN(CCCCOc1ccc(OC)cc1C1Sc2ccccc2N(C)C1=O)CCOc1ccc(OC)c(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid?
The InChIKey is JLNXQAPFROGPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O7S.C2H2O4/c1-7-35(19-21-42-28-17-16-27(38-4)30(39-5)31(28)40-6)18-10-11-20-41-26-15-14-23(37-3)22-24(26)32-33(36)34(2)25-12-8-9-13-29(25)43-32;3-1(4)2(5)6/h8-9,12-17,22,32H,7,10-11,18-21H2,1-6H3;(H,3,4)(H,5,6).
What are the key properties of 2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid?
2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid has a molecular weight of 700.81 g/mol, XLogP of 5.25, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[ethyl-[2-(2,3,4-trimethoxyphenoxy)ethyl]amino]butoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid is sourced from PubChem (CID 67919538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).