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

C20H20N2O3S2 — CID 9491703

IUPAC[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCN(Cc1nc2ccccc2s1)C(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C20H20N2O3S2/c1-22(13-18-21-16-9-5-6-10-17(16)27-18)19(23)14-25-20(24)11-12-26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
InChIKeyJCRTVNBSKVNRRN-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.98
Rot. Bonds8

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

[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 9491703) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID9491703
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCN(Cc1nc2ccccc2s1)C(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C20H20N2O3S2/c1-22(13-18-21-16-9-5-6-10-17(16)27-18)19(23)14-25-20(24)11-12-26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
InChIKeyJCRTVNBSKVNRRN-UHFFFAOYSA-N
XLogP3.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate 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-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907407
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 8840769
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 7670189
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 33327680
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201909
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 78810702
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-phenylphenyl)acetamide
CID 26419053
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-benzylphenoxy)-N-methylacetamide
CID 9372728
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 9491703) is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate is CN(Cc1nc2ccccc2s1)C(=O)COC(=O)CCSc1ccccc1.
What is the InChIKey of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is JCRTVNBSKVNRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-22(13-18-21-16-9-5-6-10-17(16)27-18)19(23)14-25-20(24)11-12-26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3.
What are the key properties of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 400.53 g/mol, XLogP of 3.98, 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-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 9491703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).