[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C21H20N2O5S — CID 4794674

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C21H20N2O5S/c1-2-3-10-27-20(25)14-4-7-16(8-5-14)23-19(24)12-28-21(26)15-6-9-17-18(11-15)29-13-22-17/h4-9,11,13H,2-3,10,12H2,1H3,(H,23,24)
InChIKeyZBQUJEBXJGJUBS-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.05
Rot. Bonds8

About [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 4794674) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID4794674
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C21H20N2O5S/c1-2-3-10-27-20(25)14-4-7-16(8-5-14)23-19(24)12-28-21(26)15-6-9-17-18(11-15)29-13-22-17/h4-9,11,13H,2-3,10,12H2,1H3,(H,23,24)
InChIKeyZBQUJEBXJGJUBS-UHFFFAOYSA-N
XLogP4.05
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 4794674) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is ZBQUJEBXJGJUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-2-3-10-27-20(25)14-4-7-16(8-5-14)23-19(24)12-28-21(26)15-6-9-17-18(11-15)29-13-22-17/h4-9,11,13H,2-3,10,12H2,1H3,(H,23,24).
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 4.05, 8 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] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4794674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).