[(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

C19H17BrClNO3S2 — CID 59207377

IUPAC[(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
SMILESCSc1ccc(C(=O)/C(CCSc2ccc(Cl)cc2)=N/OC(C)=O)c(Br)c1
InChIInChI=1S/C19H17BrClNO3S2/c1-12(23)25-22-18(9-10-27-14-5-3-13(21)4-6-14)19(24)16-8-7-15(26-2)11-17(16)20/h3-8,11H,9-10H2,1-2H3/b22-18+
InChIKeyRFGHHHLKMPMSRE-RELWKKBWSA-N
MW486.84 g/mol
LogP6.11
Rot. Bonds8

About [(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate

[(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 59207377) has the molecular formula C19H17BrClNO3S2 and a molecular weight of 486.84 g/mol. Its IUPAC name is [(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
PubChem CID59207377
Molecular FormulaC19H17BrClNO3S2
Molecular Weight486.84 g/mol
Exact Mass484.95
IUPAC Name[(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
SMILESCSc1ccc(C(=O)/C(CCSc2ccc(Cl)cc2)=N/OC(C)=O)c(Br)c1
InChIInChI=1S/C19H17BrClNO3S2/c1-12(23)25-22-18(9-10-27-14-5-3-13(21)4-6-14)19(24)16-8-7-15(26-2)11-17(16)20/h3-8,11H,9-10H2,1-2H3/b22-18+
InChIKeyRFGHHHLKMPMSRE-RELWKKBWSA-N
XLogP6.11
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.84
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate (CID 59207377) is [(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is CSc1ccc(C(=O)/C(CCSc2ccc(Cl)cc2)=N/OC(C)=O)c(Br)c1.
What is the InChIKey of [(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?
The InChIKey is RFGHHHLKMPMSRE-RELWKKBWSA-N. The full InChI is InChI=1S/C19H17BrClNO3S2/c1-12(23)25-22-18(9-10-27-14-5-3-13(21)4-6-14)19(24)16-8-7-15(26-2)11-17(16)20/h3-8,11H,9-10H2,1-2H3/b22-18+.
What are the key properties of [(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate?
[(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 486.84 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(2-bromo-4-methylsulfanylphenyl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 59207377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).