[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C18H21N3O5S2 — CID 55509051

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cccc(N3CCCS3(=O)=O)c2)cs1
InChIInChI=1S/C18H21N3O5S2/c1-3-20(13(2)22)18-19-15(12-27-18)11-26-17(23)14-6-4-7-16(10-14)21-8-5-9-28(21,24)25/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3
InChIKeyHNBXHZJGVAFUCR-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.41
Rot. Bonds6

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 55509051) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID55509051
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cccc(N3CCCS3(=O)=O)c2)cs1
InChIInChI=1S/C18H21N3O5S2/c1-3-20(13(2)22)18-19-15(12-27-18)11-26-17(23)14-6-4-7-16(10-14)21-8-5-9-28(21,24)25/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3
InChIKeyHNBXHZJGVAFUCR-UHFFFAOYSA-N
XLogP2.41
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55473427
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55315496
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55552944
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 31202064
(2-bromophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508510
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate
CID 30934427
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55449882
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 55370678
[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695746
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55310607
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate
CID 39939448
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 48711107

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 55509051) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is CCN(C(C)=O)c1nc(COC(=O)c2cccc(N3CCCS3(=O)=O)c2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is HNBXHZJGVAFUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-3-20(13(2)22)18-19-15(12-27-18)11-26-17(23)14-6-4-7-16(10-14)21-8-5-9-28(21,24)25/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 423.52 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 55509051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).