[(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate

C19H19NO5S — CID 58283565

IUPAC[(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccccc2OCCO)cc1
InChIInChI=1S/C19H19NO5S/c1-13(20-25-14(2)22)19(23)15-7-9-16(10-8-15)26-18-6-4-3-5-17(18)24-12-11-21/h3-10,21H,11-12H2,1-2H3/b20-13+
InChIKeyMGBWVUGAXZEUFH-DEDYPNTBSA-N
MW373.43 g/mol
LogP3.33
Rot. Bonds8

About [(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate

[(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 58283565) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
PubChem CID58283565
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccccc2OCCO)cc1
InChIInChI=1S/C19H19NO5S/c1-13(20-25-14(2)22)19(23)15-7-9-16(10-8-15)26-18-6-4-3-5-17(18)24-12-11-21/h3-10,21H,11-12H2,1-2H3/b20-13+
InChIKeyMGBWVUGAXZEUFH-DEDYPNTBSA-N
XLogP3.33
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283613
[[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 76740536
ethane;[(E)-[1-[4-[3-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 145376714
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate
CID 58283624
2-hydroxyethyl 3-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283541
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate
CID 58283569
[(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 144937710
[(E)-[1-[4-[4-(2-hydroxy-2-phenylethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283554
[(E)-[1-[4-[3-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
CID 145376679
4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid
CID 58283622
[(E)-[1-[4-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283566
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate (CID 58283565) is [(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate is CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccccc2OCCO)cc1.
What is the InChIKey of [(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
The InChIKey is MGBWVUGAXZEUFH-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-13(20-25-14(2)22)19(23)15-7-9-16(10-8-15)26-18-6-4-3-5-17(18)24-12-11-21/h3-10,21H,11-12H2,1-2H3/b20-13+.
What are the key properties of [(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
[(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 373.43 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 58283565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).