(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide

C26H28N2O3S — CID 18405788

IUPAC(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide
SMILESCOc1ccc(CCNC(=O)/C(=N\SC)c2ccc(-c3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C26H28N2O3S/c1-18-5-8-20(9-6-18)21-10-12-22(13-11-21)25(28-32-4)26(29)27-16-15-19-7-14-23(30-2)24(17-19)31-3/h5-14,17H,15-16H2,1-4H3,(H,27,29)/b28-25-
InChIKeyXTIDFHBRFZISFU-FVDSYPCUSA-N
MW448.59 g/mol
LogP5.11
Rot. Bonds9

About (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide

(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide (PubChem CID 18405788) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide.

Molecular Properties

Compound Name(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide
PubChem CID18405788
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide
SMILESCOc1ccc(CCNC(=O)/C(=N\SC)c2ccc(-c3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C26H28N2O3S/c1-18-5-8-20(9-6-18)21-10-12-22(13-11-21)25(28-32-4)26(29)27-16-15-19-7-14-23(30-2)24(17-19)31-3/h5-14,17H,15-16H2,1-4H3,(H,27,29)/b28-25-
InChIKeyXTIDFHBRFZISFU-FVDSYPCUSA-N
XLogP5.11
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
CID 18405783
2-methoxyimino-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 72650250
2-methoxyimino-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 72650224
2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-iodoiminoacetamide
CID 154039597
(2Z)-2-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-iodoiminoacetamide
CID 134292015
(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
CID 18405779
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
2-(4-bromophenyl)-2-(4-chlorophenyl)imino-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 10864039
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 71964880
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyimino-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 72605566
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide?
The IUPAC name of (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide (CID 18405788) is (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide.
What is the SMILES notation for (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide?
The canonical SMILES for (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide is COc1ccc(CCNC(=O)/C(=N\SC)c2ccc(-c3ccc(C)cc3)cc2)cc1OC.
What is the InChIKey of (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide?
The InChIKey is XTIDFHBRFZISFU-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-18-5-8-20(9-6-18)21-10-12-22(13-11-21)25(28-32-4)26(29)27-16-15-19-7-14-23(30-2)24(17-19)31-3/h5-14,17H,15-16H2,1-4H3,(H,27,29)/b28-25-.
What are the key properties of (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide?
(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide has a molecular weight of 448.59 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)phenyl]-2-methylsulfanyliminoacetamide is sourced from PubChem (CID 18405788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).