[(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate

C19H20N2O4S — CID 144937710

IUPAC[(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(/C)C(=O)c1ccc(Sc2ccc(OCCN)cc2)cc1
InChIInChI=1S/C19H20N2O4S/c1-13(21-25-14(2)22)19(23)15-3-7-17(8-4-15)26-18-9-5-16(6-10-18)24-12-11-20/h3-10H,11-12,20H2,1-2H3/b21-13-
InChIKeyLWPTXAGQDMJLDQ-BKUYFWCQSA-N
MW372.45 g/mol
LogP3.30
Rot. Bonds8

About [(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate

[(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 144937710) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is [(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
PubChem CID144937710
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name[(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(/C)C(=O)c1ccc(Sc2ccc(OCCN)cc2)cc1
InChIInChI=1S/C19H20N2O4S/c1-13(21-25-14(2)22)19(23)15-3-7-17(8-4-15)26-18-9-5-16(6-10-18)24-12-11-20/h3-10H,11-12,20H2,1-2H3/b21-13-
InChIKeyLWPTXAGQDMJLDQ-BKUYFWCQSA-N
XLogP3.30
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.30
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
[(E)-[1-[4-[4-(2-hydroxy-2-phenylethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283554
ethane;[(E)-[1-[4-[3-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 145376714
2-hydroxyethyl 3-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283541
[(E)-[1-[4-[2-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283565
[(E)-[1-[4-[4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283566
[2-hydroxy-2-(hydroxymethyl)butyl] 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoate
CID 58283589
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-hydroxybenzoate
CID 58283624
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-cyanobenzoate
CID 58283569
4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid
CID 58283622

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
The IUPAC name of [(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate (CID 144937710) is [(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate.
What is the SMILES notation for [(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
The canonical SMILES for [(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate is CC(=O)O/N=C(/C)C(=O)c1ccc(Sc2ccc(OCCN)cc2)cc1.
What is the InChIKey of [(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
The InChIKey is LWPTXAGQDMJLDQ-BKUYFWCQSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13(21-25-14(2)22)19(23)15-3-7-17(8-4-15)26-18-9-5-16(6-10-18)24-12-11-20/h3-10H,11-12,20H2,1-2H3/b21-13-.
What are the key properties of [(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
[(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 372.45 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[4-[4-(2-aminoethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 144937710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).