N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide

C23H19Cl2FN2O3S — CID 126221063

IUPACN-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
SMILESCOc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C23H19Cl2FN2O3S/c1-30-21-11-16(10-20(25)23(21)31-13-15-3-2-4-18(26)9-15)12-27-28-22(29)14-32-19-7-5-17(24)6-8-19/h2-12H,13-14H2,1H3,(H,28,29)/b27-12-
InChIKeyVBBAVCRYIVHNGB-PPDIBHTLSA-N
MW493.39 g/mol
LogP5.96
Rot. Bonds9

About N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide

N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 126221063) has the molecular formula C23H19Cl2FN2O3S and a molecular weight of 493.39 g/mol. Its IUPAC name is N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID126221063
Molecular FormulaC23H19Cl2FN2O3S
Molecular Weight493.39 g/mol
Exact Mass492.05
IUPAC NameN-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
SMILESCOc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C23H19Cl2FN2O3S/c1-30-21-11-16(10-20(25)23(21)31-13-15-3-2-4-18(26)9-15)12-27-28-22(29)14-32-19-7-5-17(24)6-8-19/h2-12H,13-14H2,1H3,(H,28,29)/b27-12-
InChIKeyVBBAVCRYIVHNGB-PPDIBHTLSA-N
XLogP5.96
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
CID 126207640
N-[(Z)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 126218836
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126222799
N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322599
N-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126236676
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-fluorophenyl)methylideneamino]acetamide
CID 9121575
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126261968
3-[[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126198234
methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126216386
N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192877
N'-[(Z)-[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-N-methyloxamide
CID 8930005
3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 882398

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide (CID 126221063) is N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide is COc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(Cl)c1OCc1cccc(F)c1.
What is the InChIKey of N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is VBBAVCRYIVHNGB-PPDIBHTLSA-N. The full InChI is InChI=1S/C23H19Cl2FN2O3S/c1-30-21-11-16(10-20(25)23(21)31-13-15-3-2-4-18(26)9-15)12-27-28-22(29)14-32-19-7-5-17(24)6-8-19/h2-12H,13-14H2,1H3,(H,28,29)/b27-12-.
What are the key properties of N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 493.39 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 126221063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).