2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid

C18H22N2O4S — CID 119247998

IUPAC2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CCCCc2nc3ccccc3s2)CCO1
InChIInChI=1S/C18H22N2O4S/c21-17(20-9-10-24-13(12-20)11-18(22)23)8-4-3-7-16-19-14-5-1-2-6-15(14)25-16/h1-2,5-6,13H,3-4,7-12H2,(H,22,23)
InChIKeyWLYXLJOEUNYPJU-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.71
Rot. Bonds7

About 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid

2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid (PubChem CID 119247998) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid
PubChem CID119247998
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CCCCc2nc3ccccc3s2)CCO1
InChIInChI=1S/C18H22N2O4S/c21-17(20-9-10-24-13(12-20)11-18(22)23)8-4-3-7-16-19-14-5-1-2-6-15(14)25-16/h1-2,5-6,13H,3-4,7-12H2,(H,22,23)
InChIKeyWLYXLJOEUNYPJU-UHFFFAOYSA-N
XLogP2.71
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]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-[(2R)-4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 124704903
2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 119247708
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-phenylmorpholin-4-yl]propan-1-one
CID 35258822
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769
2-[4-(3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 66422337
4-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 38490766
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid (CID 119247998) is 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid is O=C(O)CC1CN(C(=O)CCCCc2nc3ccccc3s2)CCO1.
What is the InChIKey of 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid?
The InChIKey is WLYXLJOEUNYPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-17(20-9-10-24-13(12-20)11-18(22)23)8-4-3-7-16-19-14-5-1-2-6-15(14)25-16/h1-2,5-6,13H,3-4,7-12H2,(H,22,23).
What are the key properties of 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid?
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid has a molecular weight of 362.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 119247998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).