(Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide

C21H24N2O4S — CID 170592358

IUPAC(Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide
SMILESCCOCc1cc(C=O)ccc1-c1ccccc1S/[N+]([O-])=C(N)\C(C)=C(\C)O
InChIInChI=1S/C21H24N2O4S/c1-4-27-13-17-11-16(12-24)9-10-18(17)19-7-5-6-8-20(19)28-23(26)21(22)14(2)15(3)25/h5-12,25H,4,13,22H2,1-3H3/b15-14-,23-21+
InChIKeyNIBGFLLLYSZJAK-UOHUNKCKSA-N
MW400.50 g/mol
LogP4.43
Rot. Bonds8

About (Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide

(Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide (PubChem CID 170592358) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide.

Molecular Properties

Compound Name(Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide
PubChem CID170592358
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide
SMILESCCOCc1cc(C=O)ccc1-c1ccccc1S/[N+]([O-])=C(N)\C(C)=C(\C)O
InChIInChI=1S/C21H24N2O4S/c1-4-27-13-17-11-16(12-24)9-10-18(17)19-7-5-6-8-20(19)28-23(26)21(22)14(2)15(3)25/h5-12,25H,4,13,22H2,1-3H3/b15-14-,23-21+
InChIKeyNIBGFLLLYSZJAK-UOHUNKCKSA-N
XLogP4.43
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[benzyl(ethyl)amino]methyl]-4-phenylbenzaldehyde
CID 89003105
3-[[benzyl(ethyl)amino]methyl]-4-phenylmethoxybenzaldehyde
CID 22716790
7-(ethoxymethyl)naphthalene-2-carbaldehyde
CID 87484194
(4-formyl-2-propylphenyl)methyl acetate
CID 87059825
3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde
CID 59102476
6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 100971114
(2S)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 119286568
4-[2-[3-benzyl-4-(2-benzyl-4-nitrophenyl)phenyl]propyl]-3-methylphenol;ethoxyethane
CID 70408985
1-(ethoxymethyl)-2-methylsulfanylbenzene
CID 91470135
benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene
CID 160787203
2-amino-3-[[2-(ethoxymethyl)phenyl]methylamino]propanamide
CID 103240297
2,6-bis(ethoxymethyl)-4-(2-phenylhydrazinyl)phenol;nitromethane
CID 123930582

Frequently Asked Questions

What is the IUPAC name of (Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide?
The IUPAC name of (Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide (CID 170592358) is (Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide.
What is the SMILES notation for (Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide?
The canonical SMILES for (Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide is CCOCc1cc(C=O)ccc1-c1ccccc1S/[N+]([O-])=C(N)\C(C)=C(\C)O.
What is the InChIKey of (Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide?
The InChIKey is NIBGFLLLYSZJAK-UOHUNKCKSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-4-27-13-17-11-16(12-24)9-10-18(17)19-7-5-6-8-20(19)28-23(26)21(22)14(2)15(3)25/h5-12,25H,4,13,22H2,1-3H3/b15-14-,23-21+.
What are the key properties of (Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide?
(Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide has a molecular weight of 400.50 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide is sourced from PubChem (CID 170592358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).