methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate

C22H24N2O5S2 — CID 46637287

IUPACmethyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CSCc1nc2ccccc2s1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H24N2O5S2/c1-27-17-9-8-14(10-18(17)28-2)16(11-22(26)29-3)23-20(25)12-30-13-21-24-15-6-4-5-7-19(15)31-21/h4-10,16H,11-13H2,1-3H3,(H,23,25)
InChIKeyBZEHMCKDTZMXFA-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.97
Rot. Bonds10

About methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate

methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 46637287) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID46637287
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Namemethyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CSCc1nc2ccccc2s1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H24N2O5S2/c1-27-17-9-8-14(10-18(17)28-2)16(11-22(26)29-3)23-20(25)12-30-13-21-24-15-6-4-5-7-19(15)31-21/h4-10,16H,11-13H2,1-3H3,(H,23,25)
InChIKeyBZEHMCKDTZMXFA-UHFFFAOYSA-N
XLogP3.97
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate 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-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
CID 55748506
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1-methoxypropan-2-yl)acetamide
CID 51144184
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide
CID 3547444
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
CID 55587219
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 55608063
(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide
CID 51954510
N-[1-(3,4-dimethoxyphenyl)propyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 132659077
3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid
CID 119166962
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide
CID 43011852
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(2-methoxy-3-pyridinyl)methyl]acetamide
CID 37486020

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate (CID 46637287) is methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)CC(NC(=O)CSCc1nc2ccccc2s1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is BZEHMCKDTZMXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-27-17-9-8-14(10-18(17)28-2)16(11-22(26)29-3)23-20(25)12-30-13-21-24-15-6-4-5-7-19(15)31-21/h4-10,16H,11-13H2,1-3H3,(H,23,25).
What are the key properties of methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 460.58 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 46637287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).