2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide

C18H15Br2ClN2O2S — CID 126214868

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1c(Br)cc(/C=N/NC(=O)CSc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C18H15Br2ClN2O2S/c1-2-7-25-18-15(19)8-12(9-16(18)20)10-22-23-17(24)11-26-14-5-3-13(21)4-6-14/h2-6,8-10H,1,7,11H2,(H,23,24)/b22-10+
InChIKeyDNCLXJVFFMISOL-LSHDLFTRSA-N
MW518.66 g/mol
LogP5.67
Rot. Bonds8

About 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide

2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 126214868) has the molecular formula C18H15Br2ClN2O2S and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID126214868
Molecular FormulaC18H15Br2ClN2O2S
Molecular Weight518.66 g/mol
Exact Mass515.89
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1c(Br)cc(/C=N/NC(=O)CSc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C18H15Br2ClN2O2S/c1-2-7-25-18-15(19)8-12(9-16(18)20)10-22-23-17(24)11-26-14-5-3-13(21)4-6-14/h2-6,8-10H,1,7,11H2,(H,23,24)/b22-10+
InChIKeyDNCLXJVFFMISOL-LSHDLFTRSA-N
XLogP5.67
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
CID 126191634
ethyl 2-[2,6-dibromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126206847
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136726879
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136847021
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 126215637
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]acetamide
CID 126217149
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]acetamide
CID 137022015
4-[[2-bromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126222112
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
N-[(Z)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 6162667
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126223270
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-fluorophenyl)methylideneamino]acetamide
CID 9121575

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 126214868) is 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1c(Br)cc(/C=N/NC(=O)CSc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is DNCLXJVFFMISOL-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H15Br2ClN2O2S/c1-2-7-25-18-15(19)8-12(9-16(18)20)10-22-23-17(24)11-26-14-5-3-13(21)4-6-14/h2-6,8-10H,1,7,11H2,(H,23,24)/b22-10+.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 518.66 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126214868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).