ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate

C24H28N2O4S — CID 108761948

IUPACethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C24H28N2O4S/c1-5-29-22(28)16-8-13-19-20(15-16)31-23(25-19)26-21(27)7-6-14-30-18-11-9-17(10-12-18)24(2,3)4/h8-13,15H,5-7,14H2,1-4H3,(H,25,26,27)
InChIKeySMTXLBLDFSXYJJ-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.57
Rot. Bonds8

About ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108761948) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID108761948
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Nameethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C24H28N2O4S/c1-5-29-22(28)16-8-13-19-20(15-16)31-23(25-19)26-21(27)7-6-14-30-18-11-9-17(10-12-18)24(2,3)4/h8-13,15H,5-7,14H2,1-4H3,(H,25,26,27)
InChIKeySMTXLBLDFSXYJJ-UHFFFAOYSA-N
XLogP5.57
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.57
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-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
CID 7942434
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
4-(4-acetylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 2547257
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
CID 41271750
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
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
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 2072077

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate (CID 108761948) is ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3)sc2c1.
What is the InChIKey of ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is SMTXLBLDFSXYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-5-29-22(28)16-8-13-19-20(15-16)31-23(25-19)26-21(27)7-6-14-30-18-11-9-17(10-12-18)24(2,3)4/h8-13,15H,5-7,14H2,1-4H3,(H,25,26,27).
What are the key properties of ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108761948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).