methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate

C19H17NO4S — CID 8961336

IUPACmethyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H17NO4S/c1-23-19(22)13-9-11-14(12-10-13)24-18(21)8-4-7-17-20-15-5-2-3-6-16(15)25-17/h2-3,5-6,9-12H,4,7-8H2,1H3
InChIKeyLGWOTLNCAWJNPJ-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.01
Rot. Bonds6

About methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate

methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate (PubChem CID 8961336) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
PubChem CID8961336
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H17NO4S/c1-23-19(22)13-9-11-14(12-10-13)24-18(21)8-4-7-17-20-15-5-2-3-6-16(15)25-17/h2-3,5-6,9-12H,4,7-8H2,1H3
InChIKeyLGWOTLNCAWJNPJ-UHFFFAOYSA-N
XLogP4.01
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate
CID 55320459
methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135697646
O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate
CID 88700050
methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate
CID 9378208
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320432
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate?
The IUPAC name of methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate (CID 8961336) is methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate.
What is the SMILES notation for methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate?
The canonical SMILES for methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate is COC(=O)c1ccc(OC(=O)CCCc2nc3ccccc3s2)cc1.
What is the InChIKey of methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate?
The InChIKey is LGWOTLNCAWJNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-23-19(22)13-9-11-14(12-10-13)24-18(21)8-4-7-17-20-15-5-2-3-6-16(15)25-17/h2-3,5-6,9-12H,4,7-8H2,1H3.
What are the key properties of methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate?
methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate has a molecular weight of 355.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate is sourced from PubChem (CID 8961336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).