ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

C15H22N2O5S3 — CID 8546868

IUPACethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H22N2O5S3/c1-4-22-13(18)7-11-8-23-15(16-11)24-10(2)14(19)17(3)12-5-6-25(20,21)9-12/h8,10,12H,4-7,9H2,1-3H3/t10-,12+/m0/s1
InChIKeyHLHWHMWNAXOWFQ-CMPLNLGQSA-N
MW406.55 g/mol
LogP1.37
Rot. Bonds7

About ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 8546868) has the molecular formula C15H22N2O5S3 and a molecular weight of 406.55 g/mol. Its IUPAC name is ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID8546868
Molecular FormulaC15H22N2O5S3
Molecular Weight406.55 g/mol
Exact Mass406.07
IUPAC Nameethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H22N2O5S3/c1-4-22-13(18)7-11-8-23-15(16-11)24-10(2)14(19)17(3)12-5-6-25(20,21)9-12/h8,10,12H,4-7,9H2,1-3H3/t10-,12+/m0/s1
InChIKeyHLHWHMWNAXOWFQ-CMPLNLGQSA-N
XLogP1.37
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640245
ethyl 2-[2-[1-(methylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 46824865
ethyl 2-[2-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8545965
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9379508
ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 7455226
ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3964013
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17491401
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25482733
ethyl 2-[2-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 7455217
ethyl 2-[2-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8546300
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42903931

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 8546868) is ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is HLHWHMWNAXOWFQ-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H22N2O5S3/c1-4-22-13(18)7-11-8-23-15(16-11)24-10(2)14(19)17(3)12-5-6-25(20,21)9-12/h8,10,12H,4-7,9H2,1-3H3/t10-,12+/m0/s1.
What are the key properties of ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 406.55 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8546868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).