(4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid

C20H22ClN3O4S — CID 143981528

IUPAC(4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid
SMILESCO/N=C(/CCC(=O)O)c1ccc(OC/C(SN)=C(/N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3O4S/c1-27-24-17(10-11-19(25)26)13-4-8-16(9-5-13)28-12-18(29-23)20(22)14-2-6-15(21)7-3-14/h2-9H,10-12,22-23H2,1H3,(H,25,26)/b20-18-,24-17-
InChIKeyKMCZCXDOHWMXDT-CPLMDLMSSA-N
MW435.93 g/mol
LogP3.87
Rot. Bonds10

About (4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid

(4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid (PubChem CID 143981528) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is (4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid.

Molecular Properties

Compound Name(4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid
PubChem CID143981528
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name(4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid
SMILESCO/N=C(/CCC(=O)O)c1ccc(OC/C(SN)=C(/N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3O4S/c1-27-24-17(10-11-19(25)26)13-4-8-16(9-5-13)28-12-18(29-23)20(22)14-2-6-15(21)7-3-14/h2-9H,10-12,22-23H2,1H3,(H,25,26)/b20-18-,24-17-
InChIKeyKMCZCXDOHWMXDT-CPLMDLMSSA-N
XLogP3.87
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]-4-phenylbutanoic acid
CID 5341278
(4Z)-4-(3-chlorophenyl)-4-methoxyiminobutanoic acid
CID 44622472
1-[4-[2-(4-chlorophenyl)-2-methoxyiminoethoxy]phenyl]-1-nitrosopropan-2-one
CID 91177036
4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid
CID 90932224
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid
CID 56639921
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
3-[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]propanoic acid
CID 123669247
methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
2-(4-chlorophenoxy)acetic acid;ethyl(dimethyl)stannane
CID 174737533
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750520

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid?
The IUPAC name of (4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid (CID 143981528) is (4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid.
What is the SMILES notation for (4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid?
The canonical SMILES for (4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid is CO/N=C(/CCC(=O)O)c1ccc(OC/C(SN)=C(/N)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid?
The InChIKey is KMCZCXDOHWMXDT-CPLMDLMSSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-27-24-17(10-11-19(25)26)13-4-8-16(9-5-13)28-12-18(29-23)20(22)14-2-6-15(21)7-3-14/h2-9H,10-12,22-23H2,1H3,(H,25,26)/b20-18-,24-17-.
What are the key properties of (4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid?
(4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid has a molecular weight of 435.93 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[4-[(Z)-3-amino-2-aminosulfanyl-3-(4-chlorophenyl)prop-2-enoxy]phenyl]-4-methoxyiminobutanoic acid is sourced from PubChem (CID 143981528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).