[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate

C19H15N3O3S — CID 9201909

IUPAC[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
SMILESCN(Cc1nc2ccccc2s1)C(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C19H15N3O3S/c1-22(11-17-21-15-4-2-3-5-16(15)26-17)18(23)12-25-19(24)14-8-6-13(10-20)7-9-14/h2-9H,11-12H2,1H3
InChIKeyDNZRXEIZTUDOES-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.98
Rot. Bonds5

About [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate

[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 9201909) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID9201909
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
SMILESCN(Cc1nc2ccccc2s1)C(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C19H15N3O3S/c1-22(11-17-21-15-4-2-3-5-16(15)26-17)18(23)12-25-19(24)14-8-6-13(10-20)7-9-14/h2-9H,11-12H2,1H3
InChIKeyDNZRXEIZTUDOES-UHFFFAOYSA-N
XLogP2.98
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
CID 8561127
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 7432850
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 9491703
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 8840769
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 78810702
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 7670189
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylacetamide
CID 9328120
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 8802663

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate (CID 9201909) is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate is CN(Cc1nc2ccccc2s1)C(=O)COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is DNZRXEIZTUDOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-22(11-17-21-15-4-2-3-5-16(15)26-17)18(23)12-25-19(24)14-8-6-13(10-20)7-9-14/h2-9H,11-12H2,1H3.
What are the key properties of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate?
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 365.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 9201909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).