[2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate

C23H25NO7S — CID 58283589

IUPAC[2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
SMILESCCC(O)(CO)COC(=O)c1ccc(Sc2ccc(C(=O)/C(C)=N/OC(C)=O)cc2)cc1
InChIInChI=1S/C23H25NO7S/c1-4-23(29,13-25)14-30-22(28)18-7-11-20(12-8-18)32-19-9-5-17(6-10-19)21(27)15(2)24-31-16(3)26/h5-12,25,29H,4,13-14H2,1-3H3/b24-15+
InChIKeyWODGLQIIVQBZMZ-BUVRLJJBSA-N
MW459.52 g/mol
LogP3.25
Rot. Bonds10

About [2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate

[2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate (PubChem CID 58283589) has the molecular formula C23H25NO7S and a molecular weight of 459.52 g/mol. Its IUPAC name is [2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
PubChem CID58283589
Molecular FormulaC23H25NO7S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Name[2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
SMILESCCC(O)(CO)COC(=O)c1ccc(Sc2ccc(C(=O)/C(C)=N/OC(C)=O)cc2)cc1
InChIInChI=1S/C23H25NO7S/c1-4-23(29,13-25)14-30-22(28)18-7-11-20(12-8-18)32-19-9-5-17(6-10-19)21(27)15(2)24-31-16(3)26/h5-12,25,29H,4,13-14H2,1-3H3/b24-15+
InChIKeyWODGLQIIVQBZMZ-BUVRLJJBSA-N
XLogP3.25
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-[4-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283566
2-hydroxyethyl 3-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283541
[(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 144937710
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate
CID 58283624
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate
CID 58283569
ethane;[(E)-[1-[4-[3-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 145376714
4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid
CID 58283622
[(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283565
[(E)-[1-[4-[4-(2-hydroxy-2-phenylethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283554
5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid
CID 137469341
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate
CID 145376707

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate?
The IUPAC name of [2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate (CID 58283589) is [2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate.
What is the SMILES notation for [2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate?
The canonical SMILES for [2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate is CCC(O)(CO)COC(=O)c1ccc(Sc2ccc(C(=O)/C(C)=N/OC(C)=O)cc2)cc1.
What is the InChIKey of [2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate?
The InChIKey is WODGLQIIVQBZMZ-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H25NO7S/c1-4-23(29,13-25)14-30-22(28)18-7-11-20(12-8-18)32-19-9-5-17(6-10-19)21(27)15(2)24-31-16(3)26/h5-12,25,29H,4,13-14H2,1-3H3/b24-15+.
What are the key properties of [2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate?
[2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate has a molecular weight of 459.52 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate is sourced from PubChem (CID 58283589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).