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

C18H22N2O5S2 — CID 7895823

IUPAC[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESC[C@]1(NC(=O)COC(=O)CCCc2nc3ccccc3s2)CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O5S2/c1-18(9-10-27(23,24)12-18)20-15(21)11-25-17(22)8-4-7-16-19-13-5-2-3-6-14(13)26-16/h2-3,5-6H,4,7-12H2,1H3,(H,20,21)/t18-/m0/s1
InChIKeyUPVOGFYNTPUEAK-SFHVURJKSA-N
MW410.52 g/mol
LogP1.86
Rot. Bonds7

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

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 7895823) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID7895823
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESC[C@]1(NC(=O)COC(=O)CCCc2nc3ccccc3s2)CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O5S2/c1-18(9-10-27(23,24)12-18)20-15(21)11-25-17(22)8-4-7-16-19-13-5-2-3-6-14(13)26-16/h2-3,5-6H,4,7-12H2,1H3,(H,20,21)/t18-/m0/s1
InChIKeyUPVOGFYNTPUEAK-SFHVURJKSA-N
XLogP1.86
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 129392729
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 25361859
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3933681
methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate
CID 55320459
(1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate
CID 51133565
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896128
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895974

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 7895823) is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is C[C@]1(NC(=O)COC(=O)CCCc2nc3ccccc3s2)CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is UPVOGFYNTPUEAK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-18(9-10-27(23,24)12-18)20-15(21)11-25-17(22)8-4-7-16-19-13-5-2-3-6-14(13)26-16/h2-3,5-6H,4,7-12H2,1H3,(H,20,21)/t18-/m0/s1.
What are the key properties of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 410.52 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 7895823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).