2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid

C19H17NO4S — CID 58466360

IUPAC2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C19H17NO4S/c21-15(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/h1-9,14H,10-12H2,(H,23,24)
InChIKeyVSWWKHKOKDZYEN-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.97
Rot. Bonds7

About 2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid

2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid (PubChem CID 58466360) has the molecular formula C19H17NO4S and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
PubChem CID58466360
Molecular FormulaC19H17NO4S
Molecular Weight355.41 g/mol
Exact Mass355.09
IUPAC Name2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C19H17NO4S/c21-15(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/h1-9,14H,10-12H2,(H,23,24)
InChIKeyVSWWKHKOKDZYEN-UHFFFAOYSA-N
XLogP2.97
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate
CID 58466365
4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid
CID 81435443
2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
CID 81435653
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
CID 163839106
2-benzylbutanedioic acid;ethanol
CID 174894815
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
2-prop-2-ynyl-1,2-benzothiazol-3-one
CID 53315389
2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one
CID 59860472
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
N-hydroxy-4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzamide
CID 58011595
(2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid
CID 70357439

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid?
The IUPAC name of 2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid (CID 58466360) is 2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid.
What is the SMILES notation for 2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid?
The canonical SMILES for 2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid is O=C(CC(Cc1ccccc1)C(=O)O)Cn1sc2ccccc2c1=O.
What is the InChIKey of 2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid?
The InChIKey is VSWWKHKOKDZYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c21-15(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/h1-9,14H,10-12H2,(H,23,24).
What are the key properties of 2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid?
2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid has a molecular weight of 355.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid is sourced from PubChem (CID 58466360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).