[(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

C159H155F4N11O43S6Se — CID 172934917

IUPAC[(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
SMILESC/C(=N\OC(=O)C(F)(F)F)C(=O)c1ccc(Sc2ccc(OCCO)cc2)cc1.CC(=O)O/N=C(\C#N)C(=O)c1ccc(Sc2ccc(OCCO)cc2)cc1.CC(=O)O/N=C(\C)C(=O)c1ccc(N(C)c2ccc(OCCO)cc2)cc1.CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCC(CO)(CO)CO)cc2)cc1.CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(OCCO)cc2)c(F)c1.CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(OCCO)cc2)cc1C.CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(OCCO)cc2C#N)cc1.CC(=O)O/N=C(\C)C(=O)c1ccc([Se]c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C23H25NO8S.C20H18N2O5S.C20H22N2O5.C20H21NO5S.C19H16F3NO5S.C19H18FNO5S.C19H16N2O5S.C19H19NO5Se/c1-15(24-32-16(2)28)21(29)17-3-7-19(8-4-17)33-20-9-5-18(6-10-20)22(30)31-14-23(11-25,12-26)13-27;1-13(22-27-14(2)24)20(25)15-3-6-18(7-4-15)28-19-8-5-17(26-10-9-23)11-16(19)12-21;1-14(21-27-15(2)24)20(25)16-4-6-17(7-5-16)22(3)18-8-10-19(11-9-18)26-13-12-23;1-13-12-18(27-17-6-4-16(5-7-17)25-11-10-22)8-9-19(13)20(24)14(2)21-26-15(3)23;1-12(23-28-18(26)19(20,21)22)17(25)13-2-6-15(7-3-13)29-16-8-4-14(5-9-16)27-11-10-24;1-12(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;1-13(23)26-21-18(12-20)19(24)14-2-6-16(7-3-14)27-17-8-4-15(5-9-17)25-11-10-22;1-13(20-25-14(2)22)19(23)15-3-7-17(8-4-15)26-18-9-5-16(6-10-18)24-12-11-21/h3-10,25-27H,11-14H2,1-2H3;3-8,11,23H,9-10H2,1-2H3;4-11,23H,12-13H2,1-3H3;4-9,12,22H,10-11H2,1-3H3;2-9,24H,10-11H2,1H3;3-8,11,22H,9-10H2,1-2H3;2-9,22H,10-11H2,1H3;3-10,21H,11-12H2,1-2H3/b24-15+;22-13+;2*21-14+;23-12+;21-12+;21-18+;20-13+
InChIKeyGNUVSVAQJXSLLS-FYLJZELJSA-N
MW3255.38 g/mol
LogP22.88
Rot. Bonds67

About [(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

[(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 (PubChem CID 172934917) has the molecular formula C159H155F4N11O43S6Se and a molecular weight of 3255.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172934917
Molecular FormulaC159H155F4N11O43S6Se
Molecular Weight3255.38 g/mol
Exact Mass3253.77
IUPAC Name[(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
SMILESC/C(=N\OC(=O)C(F)(F)F)C(=O)c1ccc(Sc2ccc(OCCO)cc2)cc1.CC(=O)O/N=C(\C#N)C(=O)c1ccc(Sc2ccc(OCCO)cc2)cc1.CC(=O)O/N=C(\C)C(=O)c1ccc(N(C)c2ccc(OCCO)cc2)cc1.CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCC(CO)(CO)CO)cc2)cc1.CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(OCCO)cc2)c(F)c1.CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(OCCO)cc2)cc1C.CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(OCCO)cc2C#N)cc1.CC(=O)O/N=C(\C)C(=O)c1ccc([Se]c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C23H25NO8S.C20H18N2O5S.C20H22N2O5.C20H21NO5S.C19H16F3NO5S.C19H18FNO5S.C19H16N2O5S.C19H19NO5Se/c1-15(24-32-16(2)28)21(29)17-3-7-19(8-4-17)33-20-9-5-18(6-10-20)22(30)31-14-23(11-25,12-26)13-27;1-13(22-27-14(2)24)20(25)15-3-6-18(7-4-15)28-19-8-5-17(26-10-9-23)11-16(19)12-21;1-14(21-27-15(2)24)20(25)16-4-6-17(7-5-16)22(3)18-8-10-19(11-9-18)26-13-12-23;1-13-12-18(27-17-6-4-16(5-7-17)25-11-10-22)8-9-19(13)20(24)14(2)21-26-15(3)23;1-12(23-28-18(26)19(20,21)22)17(25)13-2-6-15(7-3-13)29-16-8-4-14(5-9-16)27-11-10-24;1-12(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;1-13(23)26-21-18(12-20)19(24)14-2-6-16(7-3-14)27-17-8-4-15(5-9-17)25-11-10-22;1-13(20-25-14(2)22)19(23)15-3-7-17(8-4-15)26-18-9-5-16(6-10-18)24-12-11-21/h3-10,25-27H,11-14H2,1-2H3;3-8,11,23H,9-10H2,1-2H3;4-11,23H,12-13H2,1-3H3;4-9,12,22H,10-11H2,1-3H3;2-9,24H,10-11H2,1H3;3-8,11,22H,9-10H2,1-2H3;2-9,22H,10-11H2,1H3;3-10,21H,11-12H2,1-2H3/b24-15+;22-13+;2*21-14+;23-12+;21-12+;21-18+;20-13+
InChIKeyGNUVSVAQJXSLLS-FYLJZELJSA-N
XLogP22.88
TPSA789.87 Ų
H-Bond Donors10
H-Bond Acceptors60
Rotatable Bonds67
Heavy Atoms224
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003255.38
LogP ≤ 522.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C(=N\OC(=O)C(F)(F)F)C(=O)c1ccc(Sc2ccc(OCCO)cc2)cc1.CC(=O)O/N=C(\C#N)C(=O)c1ccc(Sc2ccc(OCCO)cc2)cc1.CC(=O)O/N=C(\C)C(=O)c1ccc(N(C)c2ccc(OCCO)cc2)cc1.CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)OCC(CO)(CO)CO)cc2)cc1.CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(OCCO)cc2)c(F)c1.CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(OCCO)cc2)cc1C.CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(OCCO)cc2C#N)cc1.CC(=O)O/N=C(\C)C(=O)c1ccc([Se]c2ccc(OCCO)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is GNUVSVAQJXSLLS-FYLJZELJSA-N. The full InChI is InChI=1S/C23H25NO8S.C20H18N2O5S.C20H22N2O5.C20H21NO5S.C19H16F3NO5S.C19H18FNO5S.C19H16N2O5S.C19H19NO5Se/c1-15(24-32-16(2)28)21(29)17-3-7-19(8-4-17)33-20-9-5-18(6-10-20)22(30)31-14-23(11-25,12-26)13-27;1-13(22-27-14(2)24)20(25)15-3-6-18(7-4-15)28-19-8-5-17(26-10-9-23)11-16(19)12-21;1-14(21-27-15(2)24)20(25)16-4-6-17(7-5-16)22(3)18-8-10-19(11-9-18)26-13-12-23;1-13-12-18(27-17-6-4-16(5-7-17)25-11-10-22)8-9-19(13)20(24)14(2)21-26-15(3)23;1-12(23-28-18(26)19(20,21)22)17(25)13-2-6-15(7-3-13)29-16-8-4-14(5-9-16)27-11-10-24;1-12(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;1-13(23)26-21-18(12-20)19(24)14-2-6-16(7-3-14)27-17-8-4-15(5-9-17)25-11-10-22;1-13(20-25-14(2)22)19(23)15-3-7-17(8-4-15)26-18-9-5-16(6-10-18)24-12-11-21/h3-10,25-27H,11-14H2,1-2H3;3-8,11,23H,9-10H2,1-2H3;4-11,23H,12-13H2,1-3H3;4-9,12,22H,10-11H2,1-3H3;2-9,24H,10-11H2,1H3;3-8,11,22H,9-10H2,1-2H3;2-9,22H,10-11H2,1H3;3-10,21H,11-12H2,1-2H3/b24-15+;22-13+;2*21-14+;23-12+;21-12+;21-18+;20-13+.
What are the key properties of [(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?
[(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 has a molecular weight of 3255.38 g/mol, XLogP of 22.88, 67 rotatable bonds, 10 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172934917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).