2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one

C109H105N9O22S6 — CID 158857138

IUPAC2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one
SMILESCC(C)(C)OC(=O)NNC(=O)C(CC(=O)Cn1sc2ccccc2c1=O)Cc1ccccc1.CC(CC(=O)Cn1sc2ccccc2c1=O)c1ccccc1.COc1ccccc1CC(=O)Cn1sc2ccccc2c1=O.O=C(CC(Cc1ccccc1)C(=O)NO)Cn1sc2ccccc2c1=O.O=C(CC(Cc1ccccc1)C(=O)O)Cn1sc2ccccc2c1=O.O=C(O)CCC(=O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C24H27N3O5S.C19H18N2O4S.C19H17NO4S.C18H17NO2S.C17H15NO3S.C12H11NO4S/c1-24(2,3)32-23(31)26-25-21(29)17(13-16-9-5-4-6-10-16)14-18(28)15-27-22(30)19-11-7-8-12-20(19)33-27;22-15(12-21-19(24)16-8-4-5-9-17(16)26-21)11-14(18(23)20-25)10-13-6-2-1-3-7-13;21-15(11-14(19(23)24)10-13-6-2-1-3-7-13)12-20-18(22)16-8-4-5-9-17(16)25-20;1-13(14-7-3-2-4-8-14)11-15(20)12-19-18(21)16-9-5-6-10-17(16)22-19;1-21-15-8-4-2-6-12(15)10-13(19)11-18-17(20)14-7-3-5-9-16(14)22-18;14-8(5-6-11(15)16)7-13-12(17)9-3-1-2-4-10(9)18-13/h4-12,17H,13-15H2,1-3H3,(H,25,29)(H,26,31);1-9,14,25H,10-12H2,(H,20,23);1-9,14H,10-12H2,(H,23,24);2-10,13H,11-12H2,1H3;2-9H,10-11H2,1H3;1-4H,5-7H2,(H,15,16)
InChIKeyJAEUKZRBBYYCDF-UHFFFAOYSA-N
MW2085.48 g/mol
LogP17.00
Rot. Bonds36

About 2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one

2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one (PubChem CID 158857138) has the molecular formula C109H105N9O22S6 and a molecular weight of 2085.48 g/mol. Its IUPAC name is 2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one
PubChem CID158857138
Molecular FormulaC109H105N9O22S6
Molecular Weight2085.48 g/mol
Exact Mass2083.57
IUPAC Name2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one
SMILESCC(C)(C)OC(=O)NNC(=O)C(CC(=O)Cn1sc2ccccc2c1=O)Cc1ccccc1.CC(CC(=O)Cn1sc2ccccc2c1=O)c1ccccc1.COc1ccccc1CC(=O)Cn1sc2ccccc2c1=O.O=C(CC(Cc1ccccc1)C(=O)NO)Cn1sc2ccccc2c1=O.O=C(CC(Cc1ccccc1)C(=O)O)Cn1sc2ccccc2c1=O.O=C(O)CCC(=O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C24H27N3O5S.C19H18N2O4S.C19H17NO4S.C18H17NO2S.C17H15NO3S.C12H11NO4S/c1-24(2,3)32-23(31)26-25-21(29)17(13-16-9-5-4-6-10-16)14-18(28)15-27-22(30)19-11-7-8-12-20(19)33-27;22-15(12-21-19(24)16-8-4-5-9-17(16)26-21)11-14(18(23)20-25)10-13-6-2-1-3-7-13;21-15(11-14(19(23)24)10-13-6-2-1-3-7-13)12-20-18(22)16-8-4-5-9-17(16)25-20;1-13(14-7-3-2-4-8-14)11-15(20)12-19-18(21)16-9-5-6-10-17(16)22-19;1-21-15-8-4-2-6-12(15)10-13(19)11-18-17(20)14-7-3-5-9-16(14)22-18;14-8(5-6-11(15)16)7-13-12(17)9-3-1-2-4-10(9)18-13/h4-12,17H,13-15H2,1-3H3,(H,25,29)(H,26,31);1-9,14,25H,10-12H2,(H,20,23);1-9,14H,10-12H2,(H,23,24);2-10,13H,11-12H2,1H3;2-9H,10-11H2,1H3;1-4H,5-7H2,(H,15,16)
InChIKeyJAEUKZRBBYYCDF-UHFFFAOYSA-N
XLogP17.00
TPSA435.01 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds36
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002085.48
LogP ≤ 517.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one with MolForge

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Related Compounds

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(2R)-3-[(2-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[(2R)-1-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 94811556
(4R)-4-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-5-phenylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one (CID 158857138) is 2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one is CC(C)(C)OC(=O)NNC(=O)C(CC(=O)Cn1sc2ccccc2c1=O)Cc1ccccc1.CC(CC(=O)Cn1sc2ccccc2c1=O)c1ccccc1.COc1ccccc1CC(=O)Cn1sc2ccccc2c1=O.O=C(CC(Cc1ccccc1)C(=O)NO)Cn1sc2ccccc2c1=O.O=C(CC(Cc1ccccc1)C(=O)O)Cn1sc2ccccc2c1=O.O=C(O)CCC(=O)Cn1sc2ccccc2c1=O.
What is the InChIKey of 2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one?
The InChIKey is JAEUKZRBBYYCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S.C19H18N2O4S.C19H17NO4S.C18H17NO2S.C17H15NO3S.C12H11NO4S/c1-24(2,3)32-23(31)26-25-21(29)17(13-16-9-5-4-6-10-16)14-18(28)15-27-22(30)19-11-7-8-12-20(19)33-27;22-15(12-21-19(24)16-8-4-5-9-17(16)26-21)11-14(18(23)20-25)10-13-6-2-1-3-7-13;21-15(11-14(19(23)24)10-13-6-2-1-3-7-13)12-20-18(22)16-8-4-5-9-17(16)25-20;1-13(14-7-3-2-4-8-14)11-15(20)12-19-18(21)16-9-5-6-10-17(16)22-19;1-21-15-8-4-2-6-12(15)10-13(19)11-18-17(20)14-7-3-5-9-16(14)22-18;14-8(5-6-11(15)16)7-13-12(17)9-3-1-2-4-10(9)18-13/h4-12,17H,13-15H2,1-3H3,(H,25,29)(H,26,31);1-9,14,25H,10-12H2,(H,20,23);1-9,14H,10-12H2,(H,23,24);2-10,13H,11-12H2,1H3;2-9H,10-11H2,1H3;1-4H,5-7H2,(H,15,16).
What are the key properties of 2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one?
2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one has a molecular weight of 2085.48 g/mol, XLogP of 17.00, 36 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-hydroxy-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanamide;2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;tert-butyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate;2-[3-(2-methoxyphenyl)-2-oxopropyl]-1,2-benzothiazol-3-one;4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid;2-(2-oxo-4-phenylpentyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 158857138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).