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

C17H20N2O4S — CID 119247708

IUPAC2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CCCc2nc3ccccc3s2)CCO1
InChIInChI=1S/C17H20N2O4S/c20-16(19-8-9-23-12(11-19)10-17(21)22)7-3-6-15-18-13-4-1-2-5-14(13)24-15/h1-2,4-5,12H,3,6-11H2,(H,21,22)
InChIKeyHSGNBEZNLHVSCH-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.32
Rot. Bonds6

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

2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid (PubChem CID 119247708) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
PubChem CID119247708
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CCCc2nc3ccccc3s2)CCO1
InChIInChI=1S/C17H20N2O4S/c20-16(19-8-9-23-12(11-19)10-17(21)22)7-3-6-15-18-13-4-1-2-5-14(13)24-15/h1-2,4-5,12H,3,6-11H2,(H,21,22)
InChIKeyHSGNBEZNLHVSCH-UHFFFAOYSA-N
XLogP2.32
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 124704903
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid
CID 119247998
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-phenylmorpholin-4-yl]propan-1-one
CID 35258822
4-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 38490766
2-[4-(3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 66422337
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
2-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]morpholin-2-yl]acetic acid
CID 120527590
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
2-[4-(3-thiophen-2-ylpropanoyl)morpholin-2-yl]acetic acid
CID 66421747

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid (CID 119247708) is 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid is O=C(O)CC1CN(C(=O)CCCc2nc3ccccc3s2)CCO1.
What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid?
The InChIKey is HSGNBEZNLHVSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c20-16(19-8-9-23-12(11-19)10-17(21)22)7-3-6-15-18-13-4-1-2-5-14(13)24-15/h1-2,4-5,12H,3,6-11H2,(H,21,22).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid?
2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid has a molecular weight of 348.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 119247708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).