methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate

C21H21N3O4S — CID 55781761

IUPACmethyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3O4S/c1-28-21(27)13-22-19(26)12-14-6-8-15(9-7-14)23-18(25)10-11-20-24-16-4-2-3-5-17(16)29-20/h2-9H,10-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyOPKKLHTZZCQWAL-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.70
Rot. Bonds8

About methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate

methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate (PubChem CID 55781761) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate
PubChem CID55781761
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namemethyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3O4S/c1-28-21(27)13-22-19(26)12-14-6-8-15(9-7-14)23-18(25)10-11-20-24-16-4-2-3-5-17(16)29-20/h2-9H,10-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyOPKKLHTZZCQWAL-UHFFFAOYSA-N
XLogP2.70
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110902223
3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
CID 17459361
3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 7980639
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 24542870
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide
CID 55876746
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 17359922
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157
[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate (CID 55781761) is methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate is COC(=O)CNC(=O)Cc1ccc(NC(=O)CCc2nc3ccccc3s2)cc1.
What is the InChIKey of methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate?
The InChIKey is OPKKLHTZZCQWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-28-21(27)13-22-19(26)12-14-6-8-15(9-7-14)23-18(25)10-11-20-24-16-4-2-3-5-17(16)29-20/h2-9H,10-13H2,1H3,(H,22,26)(H,23,25).
What are the key properties of methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate?
methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate has a molecular weight of 411.48 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 55781761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).