[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

C19H25N3O5S3 — CID 55356612

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCCN(C(C)=O)c1nc(COC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C19H25N3O5S3/c1-4-22(14(2)23)19-20-15(13-29-19)12-27-18(24)17(10-11-28-3)21-30(25,26)16-8-6-5-7-9-16/h5-9,13,17,21H,4,10-12H2,1-3H3
InChIKeyZDFCWPXGYBQGAZ-UHFFFAOYSA-N
MW471.63 g/mol
LogP2.66
Rot. Bonds11

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (PubChem CID 55356612) has the molecular formula C19H25N3O5S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
PubChem CID55356612
Molecular FormulaC19H25N3O5S3
Molecular Weight471.63 g/mol
Exact Mass471.10
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCCN(C(C)=O)c1nc(COC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C19H25N3O5S3/c1-4-22(14(2)23)19-20-15(13-29-19)12-27-18(24)17(10-11-28-3)21-30(25,26)16-8-6-5-7-9-16/h5-9,13,17,21H,4,10-12H2,1-3H3
InChIKeyZDFCWPXGYBQGAZ-UHFFFAOYSA-N
XLogP2.66
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55539274
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55562324
2-(benzenesulfonamido)-N,N-diethyl-4-methylsulfanylbutanamide
CID 51149693
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 135697645
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55315496
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate
CID 55491387
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55927992
N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 55683944
1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2366566

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (CID 55356612) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is CCN(C(C)=O)c1nc(COC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The InChIKey is ZDFCWPXGYBQGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S3/c1-4-22(14(2)23)19-20-15(13-29-19)12-27-18(24)17(10-11-28-3)21-30(25,26)16-8-6-5-7-9-16/h5-9,13,17,21H,4,10-12H2,1-3H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate has a molecular weight of 471.63 g/mol, XLogP of 2.66, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is sourced from PubChem (CID 55356612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).