(2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide

C26H26Cl2N2O3S — CID 126154854

IUPAC(2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](C)Sc2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H26Cl2N2O3S/c1-4-32-25-13-19(7-12-24(25)33-16-20-8-9-21(27)14-23(20)28)15-29-30-26(31)18(3)34-22-10-5-17(2)6-11-22/h5-15,18H,4,16H2,1-3H3,(H,30,31)/b29-15-/t18-/m1/s1
InChIKeyQOQHSMZANMSXSS-AQCJKUNZSA-N
MW517.48 g/mol
LogP6.91
Rot. Bonds10

About (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide

(2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 126154854) has the molecular formula C26H26Cl2N2O3S and a molecular weight of 517.48 g/mol. Its IUPAC name is (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID126154854
Molecular FormulaC26H26Cl2N2O3S
Molecular Weight517.48 g/mol
Exact Mass516.10
IUPAC Name(2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](C)Sc2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H26Cl2N2O3S/c1-4-32-25-13-19(7-12-24(25)33-16-20-8-9-21(27)14-23(20)28)15-29-30-26(31)18(3)34-22-10-5-17(2)6-11-22/h5-15,18H,4,16H2,1-3H3,(H,30,31)/b29-15-/t18-/m1/s1
InChIKeyQOQHSMZANMSXSS-AQCJKUNZSA-N
XLogP6.91
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.48
LogP ≤ 56.91
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

N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 96867311
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 6155741
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 126186145
2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126367959
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 6872725
1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)methanimine
CID 126207064
N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315371
(2R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126120673
2-(4-bromophenyl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98050568
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126370458
2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 17245276
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3428879

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide (CID 126154854) is (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide is CCOc1cc(/C=N\NC(=O)[C@@H](C)Sc2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is QOQHSMZANMSXSS-AQCJKUNZSA-N. The full InChI is InChI=1S/C26H26Cl2N2O3S/c1-4-32-25-13-19(7-12-24(25)33-16-20-8-9-21(27)14-23(20)28)15-29-30-26(31)18(3)34-22-10-5-17(2)6-11-22/h5-15,18H,4,16H2,1-3H3,(H,30,31)/b29-15-/t18-/m1/s1.
What are the key properties of (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
(2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 517.48 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 126154854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).