[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

C21H28N2O5S2 — CID 55320387

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCCCCN(C(=O)COC(=O)CCCc1nc2ccccc2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H28N2O5S2/c1-2-3-12-23(16-11-13-30(26,27)15-16)20(24)14-28-21(25)10-6-9-19-22-17-7-4-5-8-18(17)29-19/h4-5,7-8,16H,2-3,6,9-15H2,1H3
InChIKeyHEGMMYRGJKDKNF-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.98
Rot. Bonds10

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 55320387) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID55320387
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCCCCN(C(=O)COC(=O)CCCc1nc2ccccc2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H28N2O5S2/c1-2-3-12-23(16-11-13-30(26,27)15-16)20(24)14-28-21(25)10-6-9-19-22-17-7-4-5-8-18(17)29-19/h4-5,7-8,16H,2-3,6,9-15H2,1H3
InChIKeyHEGMMYRGJKDKNF-UHFFFAOYSA-N
XLogP2.98
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 16565895
(1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate
CID 51133565
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 55318159
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55316517
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7756953
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 55530189
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808044
4-(1,3-benzothiazol-2-yl)-N-butyl-N-ethylbutanamide
CID 78783707
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782875
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 134060267

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 55320387) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is CCCCN(C(=O)COC(=O)CCCc1nc2ccccc2s1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is HEGMMYRGJKDKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-2-3-12-23(16-11-13-30(26,27)15-16)20(24)14-28-21(25)10-6-9-19-22-17-7-4-5-8-18(17)29-19/h4-5,7-8,16H,2-3,6,9-15H2,1H3.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 452.60 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 55320387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).