methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate

C22H22N2O5S — CID 55320459

IUPACmethyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CCCc2nc3ccccc3s2)c1
InChIInChI=1S/C22H22N2O5S/c1-14-10-11-15(22(27)28-2)12-17(14)23-19(25)13-29-21(26)9-5-8-20-24-16-6-3-4-7-18(16)30-20/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,23,25)
InChIKeyVIRFGOWGTQWNAN-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.90
Rot. Bonds8

About methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate (PubChem CID 55320459) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate
PubChem CID55320459
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namemethyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CCCc2nc3ccccc3s2)c1
InChIInChI=1S/C22H22N2O5S/c1-14-10-11-15(22(27)28-2)12-17(14)23-19(25)13-29-21(26)9-5-8-20-24-16-6-3-4-7-18(16)30-20/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,23,25)
InChIKeyVIRFGOWGTQWNAN-UHFFFAOYSA-N
XLogP3.90
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate
CID 9378208
methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
CID 8961336
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)pentanamide
CID 40710369
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135697646
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464695
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 35695274
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4643082

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate (CID 55320459) is methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)CCCc2nc3ccccc3s2)c1.
What is the InChIKey of methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate?
The InChIKey is VIRFGOWGTQWNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-14-10-11-15(22(27)28-2)12-17(14)23-19(25)13-29-21(26)9-5-8-20-24-16-6-3-4-7-18(16)30-20/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,23,25).
What are the key properties of methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate has a molecular weight of 426.49 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 55320459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).