sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate

C90H74Br6Cl6F4IN10NaO11S6 — CID 157126007

About sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate

sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate (PubChem CID 157126007) has the molecular formula C90H74Br6Cl6F4IN10NaO11S6 and a molecular weight of 2582.07 g/mol. Its IUPAC name is sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate.

Molecular Properties

• Compound Name: sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate
• PubChem CID: 157126007
• Molecular Formula: C90H74Br6Cl6F4IN10NaO11S6
• Molecular Weight: 2582.07 g/mol
• Exact Mass: 2571.60
• IUPAC Name: sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate
• SMILES: CS(=O)(=O)c1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1Cl.CS(=O)c1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1Cl.CSc1cc(N)c(Br)cc1Cl.CSc1cc(N=C=O)c(Br)cc1Cl.CSc1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1Cl.C[S-].Nc1cc(I)c(Cl)cc1Br.O=C1C=CN[C@H](c2ccc(F)cc2)C1.[Na+]
• InChI: InChI=1S/C19H15BrClFN2O4S.C19H15BrClFN2O3S.C19H15BrClFN2O2S.C11H10FNO.C8H5BrClNOS.C7H7BrClNS.C6H4BrClIN.CH4S.Na/c1-29(27,28)18-10-16(14(20)9-15(18)21)23-19(26)24-7-6-13(25)8-17(24)11-2-4-12(22)5-3-11;1-28(27)18-10-16(14(20)9-15(18)21)23-19(26)24-7-6-13(25)8-17(24)11-2-4-12(22)5-3-11;1-27-18-10-16(14(20)9-15(18)21)23-19(26)24-7-6-13(25)8-17(24)11-2-4-12(22)5-3-11;12-9-3-1-8(2-4-9)11-7-10(14)5-6-13-11;1-13-8-3-7(11-4-12)5(9)2-6(8)10;1-11-7-3-6(10)4(8)2-5(7)9;7-3-1-4(8)5(9)2-6(3)10;1-2;/h2-7,9-10,17H,8H2,1H3,(H,23,26);2-7,9-10,17H,8H2,1H3,(H,23,26);2-7,9-10,17H,8H2,1H3,(H,23,26);1-6,11,13H,7H2;2-3H,1H3;2-3H,10H2,1H3;1-2H,10H2;2H,1H3;/q;;;;;;;;+1/p-1/t17-;17-,28?;17-;11-;;;;;/m0000...../s1
• InChIKey: AIMXOQVXWWGNDH-IUGJGHIJSA-M
• XLogP: 25.37
• TPSA: 310.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2582.07
LogP ≤ 5	25.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate?

The IUPAC name of sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate (CID 157126007) is sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate.

What is the SMILES notation for sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate?

The canonical SMILES for sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate is CS(=O)(=O)c1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1Cl.CS(=O)c1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1Cl.CSc1cc(N)c(Br)cc1Cl.CSc1cc(N=C=O)c(Br)cc1Cl.CSc1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1Cl.C[S-].Nc1cc(I)c(Cl)cc1Br.O=C1C=CN[C@H](c2ccc(F)cc2)C1.[Na+].

What is the InChIKey of sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate?

The InChIKey is AIMXOQVXWWGNDH-IUGJGHIJSA-M. The full InChI is InChI=1S/C19H15BrClFN2O4S.C19H15BrClFN2O3S.C19H15BrClFN2O2S.C11H10FNO.C8H5BrClNOS.C7H7BrClNS.C6H4BrClIN.CH4S.Na/c1-29(27,28)18-10-16(14(20)9-15(18)21)23-19(26)24-7-6-13(25)8-17(24)11-2-4-12(22)5-3-11;1-28(27)18-10-16(14(20)9-15(18)21)23-19(26)24-7-6-13(25)8-17(24)11-2-4-12(22)5-3-11;1-27-18-10-16(14(20)9-15(18)21)23-19(26)24-7-6-13(25)8-17(24)11-2-4-12(22)5-3-11;12-9-3-1-8(2-4-9)11-7-10(14)5-6-13-11;1-13-8-3-7(11-4-12)5(9)2-6(8)10;1-11-7-3-6(10)4(8)2-5(7)9;7-3-1-4(8)5(9)2-6(3)10;1-2;/h2-7,9-10,17H,8H2,1H3,(H,23,26);2-7,9-10,17H,8H2,1H3,(H,23,26);2-7,9-10,17H,8H2,1H3,(H,23,26);1-6,11,13H,7H2;2-3H,1H3;2-3H,10H2,1H3;1-2H,10H2;2H,1H3;/q;;;;;;;;+1/p-1/t17-;17-,28?;17-;11-;;;;;/m0000...../s1.

What are the key properties of sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate?

sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate has a molecular weight of 2582.07 g/mol, XLogP of 25.37, 13 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate is sourced from PubChem (CID 157126007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).