ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate

C25H29NO8S — CID 145376707

IUPACethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate
SMILESCC.CCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCCO)cc2)cc1C(=O)OC
InChIInChI=1S/C23H23NO8S.C2H6/c1-4-20(26)32-24-14(2)21(27)18-10-9-17(13-19(18)23(29)30-3)33-16-7-5-15(6-8-16)22(28)31-12-11-25;1-2/h5-10,13,25H,4,11-12H2,1-3H3;1-2H3/b24-14+;
InChIKeyDZOARHMOMNOERN-SXMBIPSUSA-N
MW503.57 g/mol
LogP4.31
Rot. Bonds10

About ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate

ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate (PubChem CID 145376707) has the molecular formula C25H29NO8S and a molecular weight of 503.57 g/mol. Its IUPAC name is ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate
PubChem CID145376707
Molecular FormulaC25H29NO8S
Molecular Weight503.57 g/mol
Exact Mass503.16
IUPAC Nameethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate
SMILESCC.CCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCCO)cc2)cc1C(=O)OC
InChIInChI=1S/C23H23NO8S.C2H6/c1-4-20(26)32-24-14(2)21(27)18-10-9-17(13-19(18)23(29)30-3)33-16-7-5-15(6-8-16)22(28)31-12-11-25;1-2/h5-10,13,25H,4,11-12H2,1-3H3;1-2H3/b24-14+;
InChIKeyDZOARHMOMNOERN-SXMBIPSUSA-N
XLogP4.31
TPSA128.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate with MolForge

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Related Compounds

5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoic acid
CID 137469341
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-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
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
[2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283589
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate
CID 91880136
[(1-oxo-1-phenylpropan-2-ylidene)amino] propanoate
CID 58599131

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate?
The IUPAC name of ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate (CID 145376707) is ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate.
What is the SMILES notation for ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate?
The canonical SMILES for ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate is CC.CCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCCO)cc2)cc1C(=O)OC.
What is the InChIKey of ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate?
The InChIKey is DZOARHMOMNOERN-SXMBIPSUSA-N. The full InChI is InChI=1S/C23H23NO8S.C2H6/c1-4-20(26)32-24-14(2)21(27)18-10-9-17(13-19(18)23(29)30-3)33-16-7-5-15(6-8-16)22(28)31-12-11-25;1-2/h5-10,13,25H,4,11-12H2,1-3H3;1-2H3/b24-14+;.
What are the key properties of ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate?
ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate has a molecular weight of 503.57 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[4-(2-hydroxyethoxycarbonyl)phenyl]sulfanyl-2-[(2E)-2-propanoyloxyiminopropanoyl]benzoate is sourced from PubChem (CID 145376707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).