(1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate

C15H17NO4S2 — CID 51133565

IUPAC(1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(CCCc1nc2ccccc2s1)OC1CCS(=O)(=O)C1
InChIInChI=1S/C15H17NO4S2/c17-15(20-11-8-9-22(18,19)10-11)7-3-6-14-16-12-4-1-2-5-13(12)21-14/h1-2,4-5,11H,3,6-10H2
InChIKeyQPHZXSVURKMHOZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.35
Rot. Bonds5

About (1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate

(1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 51133565) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID51133565
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name(1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(CCCc1nc2ccccc2s1)OC1CCS(=O)(=O)C1
InChIInChI=1S/C15H17NO4S2/c17-15(20-11-8-9-22(18,19)10-11)7-3-6-14-16-12-4-1-2-5-13(12)21-14/h1-2,4-5,11H,3,6-10H2
InChIKeyQPHZXSVURKMHOZ-UHFFFAOYSA-N
XLogP2.35
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320387
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895823
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
CID 8961336
N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride
CID 119478669
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895974
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500323
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906283
2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 34389309
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate (CID 51133565) is (1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate is O=C(CCCc1nc2ccccc2s1)OC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is QPHZXSVURKMHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c17-15(20-11-8-9-22(18,19)10-11)7-3-6-14-16-12-4-1-2-5-13(12)21-14/h1-2,4-5,11H,3,6-10H2.
What are the key properties of (1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate?
(1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 339.44 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 51133565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).