2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide

C20H23ClN2O3S — CID 110525315

IUPAC2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1c(/C=N\NC(=O)Cc2cc(Cl)ccc2SC)cccc1OC
InChIInChI=1S/C20H23ClN2O3S/c1-4-10-26-20-14(6-5-7-17(20)25-2)13-22-23-19(24)12-15-11-16(21)8-9-18(15)27-3/h5-9,11,13H,4,10,12H2,1-3H3,(H,23,24)/b22-13-
InChIKeyUXISXCUWAMEWQA-XKZIYDEJSA-N
MW406.94 g/mol
LogP4.55
Rot. Bonds9

About 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide

2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide (PubChem CID 110525315) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide
PubChem CID110525315
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1c(/C=N\NC(=O)Cc2cc(Cl)ccc2SC)cccc1OC
InChIInChI=1S/C20H23ClN2O3S/c1-4-10-26-20-14(6-5-7-17(20)25-2)13-22-23-19(24)12-15-11-16(21)8-9-18(15)27-3/h5-9,11,13H,4,10,12H2,1-3H3,(H,23,24)/b22-13-
InChIKeyUXISXCUWAMEWQA-XKZIYDEJSA-N
XLogP4.55
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.55
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-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 110525301
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-ethoxy-2-methoxyphenyl)methylideneamino]acetamide
CID 110525403
2-(4-chlorophenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide
CID 110515731
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 110525371
2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide
CID 110524998
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-(5-chloro-2-methylsulfanylphenyl)acetamide
CID 110525349
N-(4-chlorophenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]propanediamide
CID 4651811
2-methoxy-N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]benzamide
CID 110505829
N-(3,4-dichlorophenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]propanediamide
CID 4019007
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110525339
2-fluoro-N-[3-[2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3269745
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(5-chloro-2-ethylsulfanylphenyl)acetamide
CID 110525151

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide (CID 110525315) is 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide is CCCOc1c(/C=N\NC(=O)Cc2cc(Cl)ccc2SC)cccc1OC.
What is the InChIKey of 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide?
The InChIKey is UXISXCUWAMEWQA-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-4-10-26-20-14(6-5-7-17(20)25-2)13-22-23-19(24)12-15-11-16(21)8-9-18(15)27-3/h5-9,11,13H,4,10,12H2,1-3H3,(H,23,24)/b22-13-.
What are the key properties of 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide?
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide has a molecular weight of 406.94 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 110525315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).