ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C21H21N3O4S — CID 155536658

IUPACethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1
InChIInChI=1S/C21H21N3O4S/c1-2-28-20(26)15-5-8-17-18(13-15)29-21(22-17)23-19(25)14-3-6-16(7-4-14)24-9-11-27-12-10-24/h3-8,13H,2,9-12H2,1H3,(H,22,23,25)
InChIKeyCALASIWRGOOSIL-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.56
Rot. Bonds5

About ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 155536658) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID155536658
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1
InChIInChI=1S/C21H21N3O4S/c1-2-28-20(26)15-5-8-17-18(13-15)29-21(22-17)23-19(25)14-3-6-16(7-4-14)24-9-11-27-12-10-24/h3-8,13H,2,9-12H2,1H3,(H,22,23,25)
InChIKeyCALASIWRGOOSIL-UHFFFAOYSA-N
XLogP3.56
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 155536658) is ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1.
What is the InChIKey of ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is CALASIWRGOOSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-28-20(26)15-5-8-17-18(13-15)29-21(22-17)23-19(25)14-3-6-16(7-4-14)24-9-11-27-12-10-24/h3-8,13H,2,9-12H2,1H3,(H,22,23,25).
What are the key properties of ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 155536658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).