ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate

C29H36N4O6S2 — CID 157252224

IUPACethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate
SMILESCCOC(=O)C(C)c1ccc2nc(N)sc2c1.CCOC(=O)C(C)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C17H22N2O4S.C12H14N2O2S/c1-6-22-14(20)10(2)11-7-8-12-13(9-11)24-15(18-12)19-16(21)23-17(3,4)5;1-3-16-11(15)7(2)8-4-5-9-10(6-8)17-12(13)14-9/h7-10H,6H2,1-5H3,(H,18,19,21);4-7H,3H2,1-2H3,(H2,13,14)
InChIKeyAWLYTXRZVHHTBL-UHFFFAOYSA-N
MW600.76 g/mol
LogP6.86
Rot. Bonds7

About ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate

ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate (PubChem CID 157252224) has the molecular formula C29H36N4O6S2 and a molecular weight of 600.76 g/mol. Its IUPAC name is ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate
PubChem CID157252224
Molecular FormulaC29H36N4O6S2
Molecular Weight600.76 g/mol
Exact Mass600.21
IUPAC Nameethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate
SMILESCCOC(=O)C(C)c1ccc2nc(N)sc2c1.CCOC(=O)C(C)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C17H22N2O4S.C12H14N2O2S/c1-6-22-14(20)10(2)11-7-8-12-13(9-11)24-15(18-12)19-16(21)23-17(3,4)5;1-3-16-11(15)7(2)8-4-5-9-10(6-8)17-12(13)14-9/h7-10H,6H2,1-5H3,(H,18,19,21);4-7H,3H2,1-2H3,(H2,13,14)
InChIKeyAWLYTXRZVHHTBL-UHFFFAOYSA-N
XLogP6.86
TPSA142.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanoate
CID 171866301
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
CID 170948135
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 170948312
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
tert-butyl N-[6-[(2-methoxy-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973718
(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
CID 28662068
ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108761872
2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile
CID 116994176
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate?
The IUPAC name of ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate (CID 157252224) is ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate.
What is the SMILES notation for ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate?
The canonical SMILES for ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate is CCOC(=O)C(C)c1ccc2nc(N)sc2c1.CCOC(=O)C(C)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1.
What is the InChIKey of ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate?
The InChIKey is AWLYTXRZVHHTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S.C12H14N2O2S/c1-6-22-14(20)10(2)11-7-8-12-13(9-11)24-15(18-12)19-16(21)23-17(3,4)5;1-3-16-11(15)7(2)8-4-5-9-10(6-8)17-12(13)14-9/h7-10H,6H2,1-5H3,(H,18,19,21);4-7H,3H2,1-2H3,(H2,13,14).
What are the key properties of ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate?
ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate has a molecular weight of 600.76 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate is sourced from PubChem (CID 157252224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).