ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate

C20H20N2O4S — CID 108761950

IUPACethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCCOc3ccccc3)sc2c1
InChIInChI=1S/C20H20N2O4S/c1-2-25-19(24)14-10-11-16-17(13-14)27-20(21-16)22-18(23)9-6-12-26-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,21,22,23)
InChIKeyXJKLVPRBWJTQBR-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.27
Rot. Bonds8

About ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate

ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 108761950) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID108761950
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Nameethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCCOc3ccccc3)sc2c1
InChIInChI=1S/C20H20N2O4S/c1-2-25-19(24)14-10-11-16-17(13-14)27-20(21-16)22-18(23)9-6-12-26-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,21,22,23)
InChIKeyXJKLVPRBWJTQBR-UHFFFAOYSA-N
XLogP4.27
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 108761948
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
CID 41271750
4-(4-acetylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 2547257
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate
CID 46305242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate (CID 108761950) is ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CCCOc3ccccc3)sc2c1.
What is the InChIKey of ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is XJKLVPRBWJTQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-2-25-19(24)14-10-11-16-17(13-14)27-20(21-16)22-18(23)9-6-12-26-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,21,22,23).
What are the key properties of ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108761950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).