methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate

C21H22N2O3S — CID 9378208

IUPACmethyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C21H22N2O3S/c1-14-11-12-15(21(25)26-2)13-17(14)22-19(24)9-5-6-10-20-23-16-7-3-4-8-18(16)27-20/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,22,24)
InChIKeyBRVAPBXWNHMXCI-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.74
Rot. Bonds7

About methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate

methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate (PubChem CID 9378208) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate
PubChem CID9378208
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namemethyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C21H22N2O3S/c1-14-11-12-15(21(25)26-2)13-17(14)22-19(24)9-5-6-10-20-23-16-7-3-4-8-18(16)27-20/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,22,24)
InChIKeyBRVAPBXWNHMXCI-UHFFFAOYSA-N
XLogP4.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate
CID 55320459
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)pentanamide
CID 40710369
5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide
CID 55892689
4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide
CID 8896882
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid
CID 119231471
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
methyl 3-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-4-methylbenzoate
CID 9048110
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
CID 8961336

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate (CID 9378208) is methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CCCCc2nc3ccccc3s2)c1.
What is the InChIKey of methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate?
The InChIKey is BRVAPBXWNHMXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14-11-12-15(21(25)26-2)13-17(14)22-19(24)9-5-6-10-20-23-16-7-3-4-8-18(16)27-20/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,22,24).
What are the key properties of methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate?
methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate has a molecular weight of 382.49 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate is sourced from PubChem (CID 9378208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).