tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate

C21H23ClN2O2S — CID 70684276

IUPACtert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C21H23ClN2O2S/c1-21(2,3)26-20(25)14-24(12-15-8-10-16(22)11-9-15)13-19-23-17-6-4-5-7-18(17)27-19/h4-11H,12-14H2,1-3H3
InChIKeyFMKTZHMCWWIIJU-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.29
Rot. Bonds6

About tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate

tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate (PubChem CID 70684276) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate
PubChem CID70684276
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Nametert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C21H23ClN2O2S/c1-21(2,3)26-20(25)14-24(12-15-8-10-16(22)11-9-15)13-19-23-17-6-4-5-7-18(17)27-19/h4-11H,12-14H2,1-3H3
InChIKeyFMKTZHMCWWIIJU-UHFFFAOYSA-N
XLogP5.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate 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-ylmethyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 8802915
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907407
tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 46556752
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2376698
2-[3-[[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]guanidine
CID 142934434
2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 62820956
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
CID 68574795
tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 39966571
tert-butyl 2-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 91140036
tert-butyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 134867312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate?
The IUPAC name of tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate (CID 70684276) is tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate is CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1nc2ccccc2s1.
What is the InChIKey of tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate?
The InChIKey is FMKTZHMCWWIIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-21(2,3)26-20(25)14-24(12-15-8-10-16(22)11-9-15)13-19-23-17-6-4-5-7-18(17)27-19/h4-11H,12-14H2,1-3H3.
What are the key properties of tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate?
tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate has a molecular weight of 402.95 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate is sourced from PubChem (CID 70684276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).