[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate

C20H21N3O5S3 — CID 55704784

IUPAC[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)CNS(=O)(=O)c3cccs3)cs2)cc1
InChIInChI=1S/C20H21N3O5S3/c1-3-15-6-8-17(9-7-15)23(14(2)24)20-22-16(13-30-20)12-28-18(25)11-21-31(26,27)19-5-4-10-29-19/h4-10,13,21H,3,11-12H2,1-2H3
InChIKeyFXCABNWCGPNSTD-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.47
Rot. Bonds9

About [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate (PubChem CID 55704784) has the molecular formula C20H21N3O5S3 and a molecular weight of 479.61 g/mol. Its IUPAC name is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate
PubChem CID55704784
Molecular FormulaC20H21N3O5S3
Molecular Weight479.61 g/mol
Exact Mass479.06
IUPAC Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)CNS(=O)(=O)c3cccs3)cs2)cc1
InChIInChI=1S/C20H21N3O5S3/c1-3-15-6-8-17(9-7-15)23(14(2)24)20-22-16(13-30-20)12-28-18(25)11-21-31(26,27)19-5-4-10-29-19/h4-10,13,21H,3,11-12H2,1-2H3
InChIKeyFXCABNWCGPNSTD-UHFFFAOYSA-N
XLogP3.47
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate with MolForge

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Related Compounds

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 7958041
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46538309
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-ethoxyphenoxy)acetate
CID 46538368
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 8530016
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374885
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55497354
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 46789919
N-(4-ethylphenyl)-N-[2-(thiophen-2-ylsulfonylamino)ethyl]acetamide
CID 113058478
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
CID 35840320
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate?
The IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate (CID 55704784) is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate.
What is the SMILES notation for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate?
The canonical SMILES for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate is CCc1ccc(N(C(C)=O)c2nc(COC(=O)CNS(=O)(=O)c3cccs3)cs2)cc1.
What is the InChIKey of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate?
The InChIKey is FXCABNWCGPNSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S3/c1-3-15-6-8-17(9-7-15)23(14(2)24)20-22-16(13-30-20)12-28-18(25)11-21-31(26,27)19-5-4-10-29-19/h4-10,13,21H,3,11-12H2,1-2H3.
What are the key properties of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate?
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate has a molecular weight of 479.61 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate is sourced from PubChem (CID 55704784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).