(2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide

C22H26N2O3S — CID 7330099

IUPAC(2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
SMILESC=CCOc1ccc(/C=N\NC(=O)[C@H](C)SCc2ccccc2)cc1OCC
InChIInChI=1S/C22H26N2O3S/c1-4-13-27-20-12-11-19(14-21(20)26-5-2)15-23-24-22(25)17(3)28-16-18-9-7-6-8-10-18/h4,6-12,14-15,17H,1,5,13,16H2,2-3H3,(H,24,25)/b23-15-/t17-/m0/s1
InChIKeyJPHMNWMUNOCGGT-XYLCRUHJSA-N
MW398.53 g/mol
LogP4.42
Rot. Bonds11

About (2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide

(2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide (PubChem CID 7330099) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
PubChem CID7330099
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
SMILESC=CCOc1ccc(/C=N\NC(=O)[C@H](C)SCc2ccccc2)cc1OCC
InChIInChI=1S/C22H26N2O3S/c1-4-13-27-20-12-11-19(14-21(20)26-5-2)15-23-24-22(25)17(3)28-16-18-9-7-6-8-10-18/h4,6-12,14-15,17H,1,5,13,16H2,2-3H3,(H,24,25)/b23-15-/t17-/m0/s1
InChIKeyJPHMNWMUNOCGGT-XYLCRUHJSA-N
XLogP4.42
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.42
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-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylacetamide
CID 3983717
2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide
CID 3110478
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 3110461
2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 3110453
(2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
CID 40507810
2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 3247960
4-ethoxy-N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 17246424
N'-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351747
2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
CID 3110500
N-[(3-bromophenyl)methyl]-N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4148335
N'-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide
CID 4269018
N'-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 6175149

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide (CID 7330099) is (2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide is C=CCOc1ccc(/C=N\NC(=O)[C@H](C)SCc2ccccc2)cc1OCC.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide?
The InChIKey is JPHMNWMUNOCGGT-XYLCRUHJSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-4-13-27-20-12-11-19(14-21(20)26-5-2)15-23-24-22(25)17(3)28-16-18-9-7-6-8-10-18/h4,6-12,14-15,17H,1,5,13,16H2,2-3H3,(H,24,25)/b23-15-/t17-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide?
(2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide has a molecular weight of 398.53 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 7330099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).