[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C27H24N2O5S — CID 2581542

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C27H24N2O5S/c1-2-3-16-33-26(31)18-12-14-19(15-13-18)28-24(30)17-34-27(32)21-9-5-4-8-20(21)25-29-22-10-6-7-11-23(22)35-25/h4-15H,2-3,16-17H2,1H3,(H,28,30)
InChIKeyNBMWXETUORQMCA-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.72
Rot. Bonds9

About [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 2581542) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID2581542
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C27H24N2O5S/c1-2-3-16-33-26(31)18-12-14-19(15-13-18)28-24(30)17-34-27(32)21-9-5-4-8-20(21)25-29-22-10-6-7-11-23(22)35-25/h4-15H,2-3,16-17H2,1H3,(H,28,30)
InChIKeyNBMWXETUORQMCA-UHFFFAOYSA-N
XLogP5.72
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7842327
[2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 7812667
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908720
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2109220
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 8820940
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-methoxybenzoate
CID 7811220
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 3521063
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23904875
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 2581542) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is NBMWXETUORQMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-2-3-16-33-26(31)18-12-14-19(15-13-18)28-24(30)17-34-27(32)21-9-5-4-8-20(21)25-29-22-10-6-7-11-23(22)35-25/h4-15H,2-3,16-17H2,1H3,(H,28,30).
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 488.57 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 2581542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).