[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

C22H22N2O4S — CID 28580758

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCCN(C(=O)COC(=O)CCC(=O)c1ccc(C)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H22N2O4S/c1-3-24(22-23-17-6-4-5-7-19(17)29-22)20(26)14-28-21(27)13-12-18(25)16-10-8-15(2)9-11-16/h4-11H,3,12-14H2,1-2H3
InChIKeyWDLGJXRIXQPAMX-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.16
Rot. Bonds8

About [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 28580758) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID28580758
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCCN(C(=O)COC(=O)CCC(=O)c1ccc(C)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H22N2O4S/c1-3-24(22-23-17-6-4-5-7-19(17)29-22)20(26)14-28-21(27)13-12-18(25)16-10-8-15(2)9-11-16/h4-11H,3,12-14H2,1-2H3
InChIKeyWDLGJXRIXQPAMX-UHFFFAOYSA-N
XLogP4.16
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 28585999
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 28569671
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 30566373
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 33327680
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031624
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 28605400
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 46821644
ethyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62004564
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 34191636
N-(1,3-benzothiazol-2-yl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-ethylacetamide
CID 17488385
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2394622
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 27544184

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 28580758) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is CCN(C(=O)COC(=O)CCC(=O)c1ccc(C)cc1)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is WDLGJXRIXQPAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-3-24(22-23-17-6-4-5-7-19(17)29-22)20(26)14-28-21(27)13-12-18(25)16-10-8-15(2)9-11-16/h4-11H,3,12-14H2,1-2H3.
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 410.50 g/mol, XLogP of 4.16, 8 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-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 28580758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).