2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid

C22H21N3O5S — CID 67265015

IUPAC2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid
SMILESCOc1cc2c(Oc3ccc4sc(C)nc4c3)ccnc2cc1OCCC(N)C(=O)O
InChIInChI=1S/C22H21N3O5S/c1-12-25-17-9-13(3-4-21(17)31-12)30-18-5-7-24-16-11-20(19(28-2)10-14(16)18)29-8-6-15(23)22(26)27/h3-5,7,9-11,15H,6,8,23H2,1-2H3,(H,26,27)
InChIKeyCGVHHSQEWQMAQO-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.13
Rot. Bonds8

About 2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid

2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid (PubChem CID 67265015) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid
PubChem CID67265015
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid
SMILESCOc1cc2c(Oc3ccc4sc(C)nc4c3)ccnc2cc1OCCC(N)C(=O)O
InChIInChI=1S/C22H21N3O5S/c1-12-25-17-9-13(3-4-21(17)31-12)30-18-5-7-24-16-11-20(19(28-2)10-14(16)18)29-8-6-15(23)22(26)27/h3-5,7,9-11,15H,6,8,23H2,1-2H3,(H,26,27)
InChIKeyCGVHHSQEWQMAQO-UHFFFAOYSA-N
XLogP4.13
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-4-[4-[4-(2-anilino-2-oxoethyl)phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid;ethane
CID 143322288
2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265246
2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid
CID 67264759
2-amino-4-[4-(4-benzamido-2-methoxyphenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265062
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
7-(6,7-dimethoxyquinolin-4-yl)oxy-2-(2-methoxyethyl)quinoline-4-carboxamide
CID 142776497
6-(6,7-dimethoxyquinolin-4-yl)oxyquinoline-3-carboxylic acid
CID 59813662
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
(2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid
CID 162552435
4-(4-amino-3-methylphenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 141052127
ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate
CID 155671428
2-(6,7-dimethoxyquinolin-4-yl)oxy-5-methoxybenzoic acid
CID 23078521

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid?
The IUPAC name of 2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid (CID 67265015) is 2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid.
What is the SMILES notation for 2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid?
The canonical SMILES for 2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid is COc1cc2c(Oc3ccc4sc(C)nc4c3)ccnc2cc1OCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid?
The InChIKey is CGVHHSQEWQMAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-12-25-17-9-13(3-4-21(17)31-12)30-18-5-7-24-16-11-20(19(28-2)10-14(16)18)29-8-6-15(23)22(26)27/h3-5,7,9-11,15H,6,8,23H2,1-2H3,(H,26,27).
What are the key properties of 2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid?
2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid has a molecular weight of 439.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid is sourced from PubChem (CID 67265015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).