methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate

C20H21N3O3S — CID 8801767

IUPACmethyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O3S/c1-23(13-19-22-16-5-3-4-6-17(16)27-19)12-18(24)21-11-14-7-9-15(10-8-14)20(25)26-2/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyLSRRBLVWHIABAV-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.83
Rot. Bonds7

About methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate (PubChem CID 8801767) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate
PubChem CID8801767
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Namemethyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O3S/c1-23(13-19-22-16-5-3-4-6-17(16)27-19)12-18(24)21-11-14-7-9-15(10-8-14)20(25)26-2/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyLSRRBLVWHIABAV-UHFFFAOYSA-N
XLogP2.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8801666
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3-chlorophenyl)methyl]acetamide
CID 8803452
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-prop-2-ynylacetamide
CID 26645461
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 8801536
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]-N,N-dimethylbenzamide
CID 8802932
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 8801763
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate
CID 8712059
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 17418297
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate (CID 8801767) is methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CN(C)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate?
The InChIKey is LSRRBLVWHIABAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-23(13-19-22-16-5-3-4-6-17(16)27-19)12-18(24)21-11-14-7-9-15(10-8-14)20(25)26-2/h3-10H,11-13H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate has a molecular weight of 383.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 8801767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).