ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate

C21H20N2O4S — CID 108739216

IUPACethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCCC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C21H20N2O4S/c1-2-27-20(26)15-11-12-16-18(13-15)28-21(22-16)23-19(25)10-6-9-17(24)14-7-4-3-5-8-14/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,22,23,25)
InChIKeyLRHQOAQIWMRNEP-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.46
Rot. Bonds8

About ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108739216) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID108739216
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCCC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C21H20N2O4S/c1-2-27-20(26)15-11-12-16-18(13-15)28-21(22-16)23-19(25)10-6-9-17(24)14-7-4-3-5-8-14/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,22,23,25)
InChIKeyLRHQOAQIWMRNEP-UHFFFAOYSA-N
XLogP4.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807550
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
CID 41271750
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 108761948
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
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-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 108739216) is ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CCCC(=O)c3ccccc3)sc2c1.
What is the InChIKey of ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is LRHQOAQIWMRNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-27-20(26)15-11-12-16-18(13-15)28-21(22-16)23-19(25)10-6-9-17(24)14-7-4-3-5-8-14/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,22,23,25).
What are the key properties of ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108739216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).