ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate

C22H33N3O6S3 — CID 20577809

IUPACethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate
SMILESCCCCCCSc1nc2ccc(S(=O)(=O)N(CC(=O)OCC)[C@@H](C(=O)NO)C(C)C)cc2s1
InChIInChI=1S/C22H33N3O6S3/c1-5-7-8-9-12-32-22-23-17-11-10-16(13-18(17)33-22)34(29,30)25(14-19(26)31-6-2)20(15(3)4)21(27)24-28/h10-11,13,15,20,28H,5-9,12,14H2,1-4H3,(H,24,27)/t20-/m1/s1
InChIKeyWFOQHDJPRWAFRI-HXUWFJFHSA-N
MW531.72 g/mol
LogP4.05
Rot. Bonds14

About ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate

ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate (PubChem CID 20577809) has the molecular formula C22H33N3O6S3 and a molecular weight of 531.72 g/mol. Its IUPAC name is ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate
PubChem CID20577809
Molecular FormulaC22H33N3O6S3
Molecular Weight531.72 g/mol
Exact Mass531.15
IUPAC Nameethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate
SMILESCCCCCCSc1nc2ccc(S(=O)(=O)N(CC(=O)OCC)[C@@H](C(=O)NO)C(C)C)cc2s1
InChIInChI=1S/C22H33N3O6S3/c1-5-7-8-9-12-32-22-23-17-11-10-16(13-18(17)33-22)34(29,30)25(14-19(26)31-6-2)20(15(3)4)21(27)24-28/h10-11,13,15,20,28H,5-9,12,14H2,1-4H3,(H,24,27)/t20-/m1/s1
InChIKeyWFOQHDJPRWAFRI-HXUWFJFHSA-N
XLogP4.05
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 5308688
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CID 3237588
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CID 3241910
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CID 5309651
CID 5309651
CID 5309803
CID 5309803
CID 20944881
CID 20944881
CID 3244626
CID 3244626
CID 23603153
CID 23603153
CID 91379731
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CID 139971244
CID 139971244
CID 44605180
CID 44605180

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate (CID 20577809) is ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate is CCCCCCSc1nc2ccc(S(=O)(=O)N(CC(=O)OCC)[C@@H](C(=O)NO)C(C)C)cc2s1.
What is the InChIKey of ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate?
The InChIKey is WFOQHDJPRWAFRI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H33N3O6S3/c1-5-7-8-9-12-32-22-23-17-11-10-16(13-18(17)33-22)34(29,30)25(14-19(26)31-6-2)20(15(3)4)21(27)24-28/h10-11,13,15,20,28H,5-9,12,14H2,1-4H3,(H,24,27)/t20-/m1/s1.
What are the key properties of ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate?
ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate has a molecular weight of 531.72 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate is sourced from PubChem (CID 20577809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).