[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

C22H20N4O3S2 — CID 27544184

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCCN(C(=O)COC(=O)c1csc(NCc2ccccc2)n1)c1nc2ccccc2s1
InChIInChI=1S/C22H20N4O3S2/c1-2-26(22-25-16-10-6-7-11-18(16)31-22)19(27)13-29-20(28)17-14-30-21(24-17)23-12-15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,23,24)
InChIKeyNBAGECFYAJWFTK-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.57
Rot. Bonds8

About [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 27544184) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID27544184
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCCN(C(=O)COC(=O)c1csc(NCc2ccccc2)n1)c1nc2ccccc2s1
InChIInChI=1S/C22H20N4O3S2/c1-2-26(22-25-16-10-6-7-11-18(16)31-22)19(27)13-29-20(28)17-14-30-21(24-17)23-12-15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,23,24)
InChIKeyNBAGECFYAJWFTK-UHFFFAOYSA-N
XLogP4.57
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48703152
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 46697258
[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] 1H-indole-2-carboxylate
CID 28605400
[2-(4-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957336
ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 80567799
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 30255018
[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] 4-(4-methylphenyl)-4-oxobutanoate
CID 28580758
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 166435373
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031624
[2-(4-fluoroanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957347

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 27544184) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is CCN(C(=O)COC(=O)c1csc(NCc2ccccc2)n1)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is NBAGECFYAJWFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-2-26(22-25-16-10-6-7-11-18(16)31-22)19(27)13-29-20(28)17-14-30-21(24-17)23-12-15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,23,24).
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 27544184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).