[[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate

C19H18FNO5S — CID 76740536

IUPAC[[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)ON=C(C)C(=O)c1ccc(Sc2ccc(OCCO)cc2)c(F)c1
InChIInChI=1S/C19H18FNO5S/c1-12(21-26-13(2)23)19(24)14-3-8-18(17(20)11-14)27-16-6-4-15(5-7-16)25-10-9-22/h3-8,11,22H,9-10H2,1-2H3
InChIKeyXAAQXBGKHHQOIZ-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.47
Rot. Bonds8

About [[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate

[[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 76740536) has the molecular formula C19H18FNO5S and a molecular weight of 391.42 g/mol. Its IUPAC name is [[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
PubChem CID76740536
Molecular FormulaC19H18FNO5S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Name[[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)ON=C(C)C(=O)c1ccc(Sc2ccc(OCCO)cc2)c(F)c1
InChIInChI=1S/C19H18FNO5S/c1-12(21-26-13(2)23)19(24)14-3-8-18(17(20)11-14)27-16-6-4-15(5-7-16)25-10-9-22/h3-8,11,22H,9-10H2,1-2H3
InChIKeyXAAQXBGKHHQOIZ-UHFFFAOYSA-N
XLogP3.47
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.47
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
[(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283565
[(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 144937710
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 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate
CID 58283569
[(E)-[1-cyano-2-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate;[(E)-[1-[4-[2-cyano-4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate;[(E)-[1-[4-[4-(2-hydroxyethoxy)-N-methylanilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-(2-hydroxyethoxy)phenyl]selanylphenyl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanyl-2-methylphenyl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 172934917
[(E)-[1-[4-[4-(2-hydroxy-2-phenylethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283554
2-hydroxyethyl 3-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283541
4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid
CID 58283622
ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878084
1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone
CID 43235464

Frequently Asked Questions

What is the IUPAC name of [[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
The IUPAC name of [[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate (CID 76740536) is [[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate.
What is the SMILES notation for [[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
The canonical SMILES for [[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate is CC(=O)ON=C(C)C(=O)c1ccc(Sc2ccc(OCCO)cc2)c(F)c1.
What is the InChIKey of [[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
The InChIKey is XAAQXBGKHHQOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5S/c1-12(21-26-13(2)23)19(24)14-3-8-18(17(20)11-14)27-16-6-4-15(5-7-16)25-10-9-22/h3-8,11,22H,9-10H2,1-2H3.
What are the key properties of [[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
[[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 391.42 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 76740536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).