N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C24H24BrFN4O3S — CID 126243474

IUPACN-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCCOc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C24H24BrFN4O3S/c1-4-32-21-10-18(20(25)11-22(21)33-13-17-5-7-19(26)8-6-17)12-27-30-23(31)14-34-24-28-15(2)9-16(3)29-24/h5-12H,4,13-14H2,1-3H3,(H,30,31)/b27-12-
InChIKeyJGAQTEAQGAKHSR-PPDIBHTLSA-N
MW547.45 g/mol
LogP5.22
Rot. Bonds10

About N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 126243474) has the molecular formula C24H24BrFN4O3S and a molecular weight of 547.45 g/mol. Its IUPAC name is N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID126243474
Molecular FormulaC24H24BrFN4O3S
Molecular Weight547.45 g/mol
Exact Mass546.07
IUPAC NameN-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCCOc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C24H24BrFN4O3S/c1-4-32-21-10-18(20(25)11-22(21)33-13-17-5-7-19(26)8-6-17)12-27-30-23(31)14-34-24-28-15(2)9-16(3)29-24/h5-12H,4,13-14H2,1-3H3,(H,30,31)/b27-12-
InChIKeyJGAQTEAQGAKHSR-PPDIBHTLSA-N
XLogP5.22
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126246379
N-[(E)-(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249707
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 126237927
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126237319
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3407964
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126235669
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135841786
2-[5-bromo-2-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 126235371
2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126234261
5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015663
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126243724
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126250893

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 126243474) is N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is CCOc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is JGAQTEAQGAKHSR-PPDIBHTLSA-N. The full InChI is InChI=1S/C24H24BrFN4O3S/c1-4-32-21-10-18(20(25)11-22(21)33-13-17-5-7-19(26)8-6-17)12-27-30-23(31)14-34-24-28-15(2)9-16(3)29-24/h5-12H,4,13-14H2,1-3H3,(H,30,31)/b27-12-.
What are the key properties of N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 547.45 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126243474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).