[(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate

C26H26N2O7S — CID 1253595

IUPAC[(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(OC[C@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H26N2O7S/c1-28(25-23-6-4-5-7-24(23)36(30,31)27-25)16-22(17-34-21-14-12-20(33-3)13-15-21)35-26(29)18-8-10-19(32-2)11-9-18/h4-15,22H,16-17H2,1-3H3/t22-/m0/s1
InChIKeyGIAJSUIOBGOGDT-QFIPXVFZSA-N
MW510.57 g/mol
LogP3.39
Rot. Bonds9

About [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate

[(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate (PubChem CID 1253595) has the molecular formula C26H26N2O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate
PubChem CID1253595
Molecular FormulaC26H26N2O7S
Molecular Weight510.57 g/mol
Exact Mass510.15
IUPAC Name[(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(OC[C@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H26N2O7S/c1-28(25-23-6-4-5-7-24(23)36(30,31)27-25)16-22(17-34-21-14-12-20(33-3)13-15-21)35-26(29)18-8-10-19(32-2)11-9-18/h4-15,22H,16-17H2,1-3H3/t22-/m0/s1
InChIKeyGIAJSUIOBGOGDT-QFIPXVFZSA-N
XLogP3.39
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate?
The IUPAC name of [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate (CID 1253595) is [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate?
The canonical SMILES for [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate is COc1ccc(OC[C@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate?
The InChIKey is GIAJSUIOBGOGDT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N2O7S/c1-28(25-23-6-4-5-7-24(23)36(30,31)27-25)16-22(17-34-21-14-12-20(33-3)13-15-21)35-26(29)18-8-10-19(32-2)11-9-18/h4-15,22H,16-17H2,1-3H3/t22-/m0/s1.
What are the key properties of [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate?
[(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate has a molecular weight of 510.57 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 1253595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).