potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione)

C53H45BrF9KN12O7S9 — CID 158558708

About potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione)

potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione) (PubChem CID 158558708) has the molecular formula C53H45BrF9KN12O7S9 and a molecular weight of 1540.61 g/mol. Its IUPAC name is potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione).

Molecular Properties

• Compound Name: potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione)
• PubChem CID: 158558708
• Molecular Formula: C53H45BrF9KN12O7S9
• Molecular Weight: 1540.61 g/mol
• Exact Mass: 1537.97
• IUPAC Name: potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione)
• SMILES: CCOC(=S)[S-].CCS(=O)(=O)c1cc(N)c(Br)cc1-c1nc2cc(C(F)(F)F)ncc2n1C.CCS(=O)(=O)c1cc2[nH]c(=S)sc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.CCS(=O)(=O)c1cc2[nH]c(=S)sc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.[K+]
• InChI: InChI=1S/2C17H13F3N4O2S3.C16H14BrF3N4O2S.C3H6OS2.K/c2*1-3-29(25,26)13-5-10-12(28-16(27)23-10)4-8(13)15-22-9-6-14(17(18,19)20)21-7-11(9)24(15)2;1-3-27(25,26)13-5-10(21)9(17)4-8(13)15-23-11-6-14(16(18,19)20)22-7-12(11)24(15)2;1-2-4-3(5)6;/h2*4-7H,3H2,1-2H3,(H,23,27);4-7H,3,21H2,1-2H3;2H2,1H3,(H,5,6);/q;;;;+1/p-1
• InChIKey: KNAUDWHYBBTIJI-UHFFFAOYSA-M
• XLogP: 11.09
• TPSA: 261.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.61
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione)?

The IUPAC name of potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione) (CID 158558708) is potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione).

What is the SMILES notation for potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione)?

The canonical SMILES for potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione) is CCOC(=S)[S-].CCS(=O)(=O)c1cc(N)c(Br)cc1-c1nc2cc(C(F)(F)F)ncc2n1C.CCS(=O)(=O)c1cc2[nH]c(=S)sc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.CCS(=O)(=O)c1cc2[nH]c(=S)sc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.[K+].

What is the InChIKey of potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione)?

The InChIKey is KNAUDWHYBBTIJI-UHFFFAOYSA-M. The full InChI is InChI=1S/2C17H13F3N4O2S3.C16H14BrF3N4O2S.C3H6OS2.K/c2*1-3-29(25,26)13-5-10-12(28-16(27)23-10)4-8(13)15-22-9-6-14(17(18,19)20)21-7-11(9)24(15)2;1-3-27(25,26)13-5-10(21)9(17)4-8(13)15-23-11-6-14(16(18,19)20)22-7-12(11)24(15)2;1-2-4-3(5)6;/h2*4-7H,3H2,1-2H3,(H,23,27);4-7H,3,21H2,1-2H3;2H2,1H3,(H,5,6);/q;;;;+1/p-1.

What are the key properties of potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione)?

potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione) has a molecular weight of 1540.61 g/mol, XLogP of 11.09, 10 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;2-bromo-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]aniline;ethoxymethanedithioate;bis(5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-1,3-benzothiazole-2-thione) is sourced from PubChem (CID 158558708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).