2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide

C21H25ClN2O2S — CID 126224801

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCCOc1cc(C)c(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc1C(C)C
InChIInChI=1S/C21H25ClN2O2S/c1-5-26-20-10-15(4)16(11-19(20)14(2)3)12-23-24-21(25)13-27-18-8-6-17(22)7-9-18/h6-12,14H,5,13H2,1-4H3,(H,24,25)/b23-12-
InChIKeyWCPOGUYQLBXXLZ-FMCGGJTJSA-N
MW404.96 g/mol
LogP5.41
Rot. Bonds8

About 2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide

2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide (PubChem CID 126224801) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide
PubChem CID126224801
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCCOc1cc(C)c(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc1C(C)C
InChIInChI=1S/C21H25ClN2O2S/c1-5-26-20-10-15(4)16(11-19(20)14(2)3)12-23-24-21(25)13-27-18-8-6-17(22)7-9-18/h6-12,14H,5,13H2,1-4H3,(H,24,25)/b23-12-
InChIKeyWCPOGUYQLBXXLZ-FMCGGJTJSA-N
XLogP5.41
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 126205431
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136726879
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 126215637
[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea
CID 168535289
1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5148773
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]acetamide
CID 5393653
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 5429358
ethyl 2-[2,6-dibromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126206847
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126214291
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126217170
2-(4-chlorophenyl)sulfanyl-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1153906
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 9121577

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide (CID 126224801) is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide is CCOc1cc(C)c(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc1C(C)C.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide?
The InChIKey is WCPOGUYQLBXXLZ-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-5-26-20-10-15(4)16(11-19(20)14(2)3)12-23-24-21(25)13-27-18-8-6-17(22)7-9-18/h6-12,14H,5,13H2,1-4H3,(H,24,25)/b23-12-.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide has a molecular weight of 404.96 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126224801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).