2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide

C24H23BrCl3N3O2S — CID 141233123

IUPAC2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide
SMILESCc1cc(OC(C)C(=S)NC(C)(C)C=NOCc2cc(Cl)c(Cl)cc2Cl)cc2cc(Br)cnc12
InChIInChI=1S/C24H23BrCl3N3O2S/c1-13-5-18(7-15-6-17(25)10-29-22(13)15)33-14(2)23(34)31-24(3,4)12-30-32-11-16-8-20(27)21(28)9-19(16)26/h5-10,12,14H,11H2,1-4H3,(H,31,34)
InChIKeyNSCSCFAGZKFMGZ-UHFFFAOYSA-N
MW603.80 g/mol
LogP7.93
Rot. Bonds8

About 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide

2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide (PubChem CID 141233123) has the molecular formula C24H23BrCl3N3O2S and a molecular weight of 603.80 g/mol. Its IUPAC name is 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide.

Molecular Properties

Compound Name2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide
PubChem CID141233123
Molecular FormulaC24H23BrCl3N3O2S
Molecular Weight603.80 g/mol
Exact Mass600.98
IUPAC Name2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide
SMILESCc1cc(OC(C)C(=S)NC(C)(C)C=NOCc2cc(Cl)c(Cl)cc2Cl)cc2cc(Br)cnc12
InChIInChI=1S/C24H23BrCl3N3O2S/c1-13-5-18(7-15-6-17(25)10-29-22(13)15)33-14(2)23(34)31-24(3,4)12-30-32-11-16-8-20(27)21(28)9-19(16)26/h5-10,12,14H,11H2,1-4H3,(H,31,34)
InChIKeyNSCSCFAGZKFMGZ-UHFFFAOYSA-N
XLogP7.93
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide?
The IUPAC name of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide (CID 141233123) is 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide.
What is the SMILES notation for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide?
The canonical SMILES for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide is Cc1cc(OC(C)C(=S)NC(C)(C)C=NOCc2cc(Cl)c(Cl)cc2Cl)cc2cc(Br)cnc12.
What is the InChIKey of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide?
The InChIKey is NSCSCFAGZKFMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrCl3N3O2S/c1-13-5-18(7-15-6-17(25)10-29-22(13)15)33-14(2)23(34)31-24(3,4)12-30-32-11-16-8-20(27)21(28)9-19(16)26/h5-10,12,14H,11H2,1-4H3,(H,31,34).
What are the key properties of 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide?
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide has a molecular weight of 603.80 g/mol, XLogP of 7.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[2-methyl-1-[(2,4,5-trichlorophenyl)methoxyimino]propan-2-yl]propanethioamide is sourced from PubChem (CID 141233123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).