2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide

C28H29ClN2O3S — CID 126214291

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
SMILESC=CCc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(OCC)c1OCc1ccc(C)cc1
InChIInChI=1S/C28H29ClN2O3S/c1-4-6-23-15-22(17-30-31-27(32)19-35-25-13-11-24(29)12-14-25)16-26(33-5-2)28(23)34-18-21-9-7-20(3)8-10-21/h4,7-17H,1,5-6,18-19H2,2-3H3,(H,31,32)/b30-17-
InChIKeyASBIOMWHSZUHSB-LQNQUEJISA-N
MW509.07 g/mol
LogP6.60
Rot. Bonds12

About 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide (PubChem CID 126214291) has the molecular formula C28H29ClN2O3S and a molecular weight of 509.07 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
PubChem CID126214291
Molecular FormulaC28H29ClN2O3S
Molecular Weight509.07 g/mol
Exact Mass508.16
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
SMILESC=CCc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(OCC)c1OCc1ccc(C)cc1
InChIInChI=1S/C28H29ClN2O3S/c1-4-6-23-15-22(17-30-31-27(32)19-35-25-13-11-24(29)12-14-25)16-26(33-5-2)28(23)34-18-21-9-7-20(3)8-10-21/h4,7-17H,1,5-6,18-19H2,2-3H3,(H,31,32)/b30-17-
InChIKeyASBIOMWHSZUHSB-LQNQUEJISA-N
XLogP6.60
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 56.60
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

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126223270
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126243724
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126222799
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126238706
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126240724
4-[[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126235664
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126234490
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]acetamide
CID 137022015
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 5429358
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126020310
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126217170
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 126207158

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide (CID 126214291) is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide is C=CCc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(OCC)c1OCc1ccc(C)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide?
The InChIKey is ASBIOMWHSZUHSB-LQNQUEJISA-N. The full InChI is InChI=1S/C28H29ClN2O3S/c1-4-6-23-15-22(17-30-31-27(32)19-35-25-13-11-24(29)12-14-25)16-26(33-5-2)28(23)34-18-21-9-7-20(3)8-10-21/h4,7-17H,1,5-6,18-19H2,2-3H3,(H,31,32)/b30-17-.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide has a molecular weight of 509.07 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126214291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).