[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate

C19H15N3O3S2 — CID 8505380

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
SMILESC[C@H](OC(=O)Cc1csc(-c2cccs2)n1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H15N3O3S2/c1-12(18(24)21-14-5-2-4-13(8-14)10-20)25-17(23)9-15-11-27-19(22-15)16-6-3-7-26-16/h2-8,11-12H,9H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyFTSLOXXXLJYBIZ-LBPRGKRZSA-N
MW397.48 g/mol
LogP3.86
Rot. Bonds6

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate (PubChem CID 8505380) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
PubChem CID8505380
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
SMILESC[C@H](OC(=O)Cc1csc(-c2cccs2)n1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H15N3O3S2/c1-12(18(24)21-14-5-2-4-13(8-14)10-20)25-17(23)9-15-11-27-19(22-15)16-6-3-7-26-16/h2-8,11-12H,9H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyFTSLOXXXLJYBIZ-LBPRGKRZSA-N
XLogP3.86
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 46826748
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 46625602
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 55378695
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 55421748
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705335
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632549
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661272
N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 18208686
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307378
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307385
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524098
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504758

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate (CID 8505380) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate is C[C@H](OC(=O)Cc1csc(-c2cccs2)n1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is FTSLOXXXLJYBIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c1-12(18(24)21-14-5-2-4-13(8-14)10-20)25-17(23)9-15-11-27-19(22-15)16-6-3-7-26-16/h2-8,11-12H,9H2,1H3,(H,21,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 397.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 8505380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).