2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide

C26H24ClFN2O3S — CID 126222799

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
SMILESC=CCc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H24ClFN2O3S/c1-3-4-20-13-19(15-29-30-25(31)17-34-23-11-7-21(27)8-12-23)14-24(32-2)26(20)33-16-18-5-9-22(28)10-6-18/h3,5-15H,1,4,16-17H2,2H3,(H,30,31)/b29-15-
InChIKeyMRMMVAZRPMWRTH-FDVSRXAVSA-N
MW499.01 g/mol
LogP6.04
Rot. Bonds11

About 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide (PubChem CID 126222799) has the molecular formula C26H24ClFN2O3S and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
PubChem CID126222799
Molecular FormulaC26H24ClFN2O3S
Molecular Weight499.01 g/mol
Exact Mass498.12
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
SMILESC=CCc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H24ClFN2O3S/c1-3-4-20-13-19(15-29-30-25(31)17-34-23-11-7-21(27)8-12-23)14-24(32-2)26(20)33-16-18-5-9-22(28)10-6-18/h3,5-15H,1,4,16-17H2,2H3,(H,30,31)/b29-15-
InChIKeyMRMMVAZRPMWRTH-FDVSRXAVSA-N
XLogP6.04
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126240724
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126214291
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126238706
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]acetamide
CID 137022015
N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 126221063
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126234490
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126223270
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide
CID 126197488
N-[(Z)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 126218836
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 4085557
(NZ)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]hydroxylamine
CID 126081313
4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide
CID 3953048

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide (CID 126222799) is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide is C=CCc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(OC)c1OCc1ccc(F)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide?
The InChIKey is MRMMVAZRPMWRTH-FDVSRXAVSA-N. The full InChI is InChI=1S/C26H24ClFN2O3S/c1-3-4-20-13-19(15-29-30-25(31)17-34-23-11-7-21(27)8-12-23)14-24(32-2)26(20)33-16-18-5-9-22(28)10-6-18/h3,5-15H,1,4,16-17H2,2H3,(H,30,31)/b29-15-.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide has a molecular weight of 499.01 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126222799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).