5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid

C22H21NO8S — CID 137469341

IUPAC5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid
SMILESCCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCCO)cc2)cc1C(=O)O
InChIInChI=1S/C22H21NO8S/c1-3-19(25)31-23-13(2)20(26)17-9-8-16(12-18(17)21(27)28)32-15-6-4-14(5-7-15)22(29)30-11-10-24/h4-9,12,24H,3,10-11H2,1-2H3,(H,27,28)/b23-13+
InChIKeyCSDBKGUPTIQYHP-YDZHTSKRSA-N
MW459.48 g/mol
LogP3.20
Rot. Bonds10

About 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid

5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid (PubChem CID 137469341) has the molecular formula C22H21NO8S and a molecular weight of 459.48 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid.

Molecular Properties

Compound Name5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid
PubChem CID137469341
Molecular FormulaC22H21NO8S
Molecular Weight459.48 g/mol
Exact Mass459.10
IUPAC Name5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid
SMILESCCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCCO)cc2)cc1C(=O)O
InChIInChI=1S/C22H21NO8S/c1-3-19(25)31-23-13(2)20(26)17-9-8-16(12-18(17)21(27)28)32-15-6-4-14(5-7-15)22(29)30-11-10-24/h4-9,12,24H,3,10-11H2,1-2H3,(H,27,28)/b23-13+
InChIKeyCSDBKGUPTIQYHP-YDZHTSKRSA-N
XLogP3.20
TPSA139.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.20
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

ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate
CID 145376707
2-hydroxyethyl 3-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283541
[(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
CID 145376679
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
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
[(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
CID 130271916
[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate
CID 58599131
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
[2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283589
ethane;[(E)-[1-[4-[3-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 145376714
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid?
The IUPAC name of 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid (CID 137469341) is 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid.
What is the SMILES notation for 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid?
The canonical SMILES for 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid is CCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCCO)cc2)cc1C(=O)O.
What is the InChIKey of 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid?
The InChIKey is CSDBKGUPTIQYHP-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H21NO8S/c1-3-19(25)31-23-13(2)20(26)17-9-8-16(12-18(17)21(27)28)32-15-6-4-14(5-7-15)22(29)30-11-10-24/h4-9,12,24H,3,10-11H2,1-2H3,(H,27,28)/b23-13+.
What are the key properties of 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid?
5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid has a molecular weight of 459.48 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid is sourced from PubChem (CID 137469341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).