4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide

C31H29ClN2O3S — CID 124544518

IUPAC4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(CSCc3ccccc3)cc2)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C31H29ClN2O3S/c1-2-36-30-18-25(13-16-29(30)37-20-26-9-6-10-28(32)17-26)19-33-34-31(35)27-14-11-24(12-15-27)22-38-21-23-7-4-3-5-8-23/h3-19H,2,20-22H2,1H3,(H,34,35)/b33-19-
InChIKeyOLZUERNGNQCOQN-APTWKGOFSA-N
MW545.10 g/mol
LogP7.51
Rot. Bonds12

About 4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide

4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide (PubChem CID 124544518) has the molecular formula C31H29ClN2O3S and a molecular weight of 545.10 g/mol. Its IUPAC name is 4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
PubChem CID124544518
Molecular FormulaC31H29ClN2O3S
Molecular Weight545.10 g/mol
Exact Mass544.16
IUPAC Name4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(CSCc3ccccc3)cc2)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C31H29ClN2O3S/c1-2-36-30-18-25(13-16-29(30)37-20-26-9-6-10-28(32)17-26)19-33-34-31(35)27-14-11-24(12-15-27)22-38-21-23-7-4-3-5-8-23/h3-19H,2,20-22H2,1H3,(H,34,35)/b33-19-
InChIKeyOLZUERNGNQCOQN-APTWKGOFSA-N
XLogP7.51
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.10
LogP ≤ 57.51
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

N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126322826
4-chloro-N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110340066
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327983
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126319121
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 9359209
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 112537999
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126308626
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126337761
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94829935
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6028374
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 4174935
4-chloro-N-[(E)-[3-ethoxy-4-(2-phenylethoxy)phenyl]methylideneamino]benzamide
CID 110339008

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide (CID 124544518) is 4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide is CCOc1cc(/C=N\NC(=O)c2ccc(CSCc3ccccc3)cc2)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of 4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide?
The InChIKey is OLZUERNGNQCOQN-APTWKGOFSA-N. The full InChI is InChI=1S/C31H29ClN2O3S/c1-2-36-30-18-25(13-16-29(30)37-20-26-9-6-10-28(32)17-26)19-33-34-31(35)27-14-11-24(12-15-27)22-38-21-23-7-4-3-5-8-23/h3-19H,2,20-22H2,1H3,(H,34,35)/b33-19-.
What are the key properties of 4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide?
4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide has a molecular weight of 545.10 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfanylmethyl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 124544518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).