(2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H26N2O5S — CID 70675423

IUPAC(2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1nc2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2s1
InChIInChI=1S/C26H26N2O5S/c1-13-12-16-23(34-25(28-16)31-5)20(18(13)22(24(29)30)33-26(2,3)4)15-6-7-17-19-14(9-11-32-17)8-10-27-21(15)19/h6-8,10,12,22H,9,11H2,1-5H3,(H,29,30)/t22-/m0/s1
InChIKeyLHKQPSIXHISEBG-QFIPXVFZSA-N
MW478.57 g/mol
LogP5.70
Rot. Bonds5

About (2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 70675423) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID70675423
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name(2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1nc2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2s1
InChIInChI=1S/C26H26N2O5S/c1-13-12-16-23(34-25(28-16)31-5)20(18(13)22(24(29)30)33-26(2,3)4)15-6-7-17-19-14(9-11-32-17)8-10-27-21(15)19/h6-8,10,12,22H,9,11H2,1-5H3,(H,29,30)/t22-/m0/s1
InChIKeyLHKQPSIXHISEBG-QFIPXVFZSA-N
XLogP5.70
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid 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)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 70675423) is (2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1nc2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2s1.
What is the InChIKey of (2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LHKQPSIXHISEBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-13-12-16-23(34-25(28-16)31-5)20(18(13)22(24(29)30)33-26(2,3)4)15-6-7-17-19-14(9-11-32-17)8-10-27-21(15)19/h6-8,10,12,22H,9,11H2,1-5H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 478.57 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methoxy-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 70675423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).