2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid

C21H22N2O3S — CID 143975812

IUPAC2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
SMILESCCCCc1ccc(-c2ccc3sc(CC(=O)NCC(=O)O)nc3c2)cc1
InChIInChI=1S/C21H22N2O3S/c1-2-3-4-14-5-7-15(8-6-14)16-9-10-18-17(11-16)23-20(27-18)12-19(24)22-13-21(25)26/h5-11H,2-4,12-13H2,1H3,(H,22,24)(H,25,26)
InChIKeyRYMWLXTVRMHGDA-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.05
Rot. Bonds8

About 2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid

2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid (PubChem CID 143975812) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
PubChem CID143975812
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
SMILESCCCCc1ccc(-c2ccc3sc(CC(=O)NCC(=O)O)nc3c2)cc1
InChIInChI=1S/C21H22N2O3S/c1-2-3-4-14-5-7-15(8-6-14)16-9-10-18-17(11-16)23-20(27-18)12-19(24)22-13-21(25)26/h5-11H,2-4,12-13H2,1H3,(H,22,24)(H,25,26)
InChIKeyRYMWLXTVRMHGDA-UHFFFAOYSA-N
XLogP4.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]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

Related Compounds

2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 58470123
4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470399
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 88895000
N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470038
N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
N-(5-methylsulfonyl-2-oxopentyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470501
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopropyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470668
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide
CID 58470726
N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88894975

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid (CID 143975812) is 2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid is CCCCc1ccc(-c2ccc3sc(CC(=O)NCC(=O)O)nc3c2)cc1.
What is the InChIKey of 2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
The InChIKey is RYMWLXTVRMHGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-2-3-4-14-5-7-15(8-6-14)16-9-10-18-17(11-16)23-20(27-18)12-19(24)22-13-21(25)26/h5-11H,2-4,12-13H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid has a molecular weight of 382.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 143975812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).