[2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate

C19H15N3O4S — CID 8518468

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
SMILESN#Cc1cccc(NC(=O)COC(=O)COCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H15N3O4S/c20-9-13-4-3-5-14(8-13)21-17(23)10-26-19(24)12-25-11-18-22-15-6-1-2-7-16(15)27-18/h1-8H,10-12H2,(H,21,23)
InChIKeySBQWUTZABWLVQX-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.87
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate

[2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate (PubChem CID 8518468) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
PubChem CID8518468
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
SMILESN#Cc1cccc(NC(=O)COC(=O)COCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H15N3O4S/c20-9-13-4-3-5-14(8-13)21-17(23)10-26-19(24)12-25-11-18-22-15-6-1-2-7-16(15)27-18/h1-8H,10-12H2,(H,21,23)
InChIKeySBQWUTZABWLVQX-UHFFFAOYSA-N
XLogP2.87
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518807
2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261212
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518656
[2-oxo-2-(propylamino)ethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8519188
2-(1,3-benzothiazol-2-ylmethoxy)-N-pyridin-3-ylacetamide
CID 31745788
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896001
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 9272266
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854141
3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide
CID 18147845
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-sulfamoylphenyl)acetamide
CID 9035089
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273984

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate (CID 8518468) is [2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate is N#Cc1cccc(NC(=O)COC(=O)COCc2nc3ccccc3s2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The InChIKey is SBQWUTZABWLVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c20-9-13-4-3-5-14(8-13)21-17(23)10-26-19(24)12-25-11-18-22-15-6-1-2-7-16(15)27-18/h1-8H,10-12H2,(H,21,23).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate has a molecular weight of 381.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate is sourced from PubChem (CID 8518468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).