2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone

C113H104F9N21O22S3 — CID 176525732

About 2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone

2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone (PubChem CID 176525732) has the molecular formula C113H104F9N21O22S3 and a molecular weight of 2375.38 g/mol. Its IUPAC name is 2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone
• PubChem CID: 176525732
• Molecular Formula: C113H104F9N21O22S3
• Molecular Weight: 2375.38 g/mol
• Exact Mass: 2373.67
• IUPAC Name: 2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone
• SMILES: CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2C.CCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2C.CCc1ccc2c(c1)nc(N)n2C.CSc1nc2ccc(C)cc2o1.Cc1ccc(N)c(O)c1.Cc1ccc([N+](=O)[O-])c(O)c1.Cc1ccc2[nH]c(=S)oc2c1.Cc1ccc2nc(S(C)(=O)=O)oc2c1.Cc1cccc(O)c1.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.O=C=O
• InChI: InChI=1S/C20H18F3N5O3.C18H13F3N4O3.C17H11F3N4O4.C10H13N3.C9H9NO3S.C9H9NOS.C8H7NOS.C7H7NO3.C7H9NO.C7H8O.CO2/c1-3-8-24-17(29)11-4-7-15-14(9-11)25-18(28(15)2)27-19-26-13-6-5-12(10-16(13)30-19)31-20(21,22)23;1-9(26)10-3-6-14-13(7-10)22-16(25(14)2)24-17-23-12-5-4-11(8-15(12)27-17)28-18(19,20)21;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(7-13(10)27-16)28-17(18,19)20;1-3-7-4-5-9-8(6-7)12-10(11)13(9)2;1-6-3-4-7-8(5-6)13-9(10-7)14(2,11)12;1-6-3-4-7-8(5-6)11-9(10-7)12-2;1-5-2-3-6-7(4-5)10-8(11)9-6;1-5-2-3-6(8(10)11)7(9)4-5;1-5-2-3-6(8)7(9)4-5;1-6-3-2-4-7(8)5-6;2-1-3/h4-7,9-10H,3,8H2,1-2H3,(H,24,29)(H,25,26,27);3-8H,1-2H3,(H,22,23,24);2-7H,1H3,(H,25,26)(H,21,22,23);4-6H,3H2,1-2H3,(H2,11,12);3-5H,1-2H3;3-5H,1-2H3;2-4H,1H3,(H,9,11);2-4,9H,1H3;2-4,9H,8H2,1H3;2-5,8H,1H3
• InChIKey: YSVNGGDUDIWOJU-UHFFFAOYSA-N
• XLogP: 26.03
• TPSA: 601.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 18
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2375.38
LogP ≤ 5	26.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone?

The IUPAC name of 2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone (CID 176525732) is 2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone.

What is the SMILES notation for 2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone?

The canonical SMILES for 2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone is CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2C.CCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2C.CCc1ccc2c(c1)nc(N)n2C.CSc1nc2ccc(C)cc2o1.Cc1ccc(N)c(O)c1.Cc1ccc([N+](=O)[O-])c(O)c1.Cc1ccc2[nH]c(=S)oc2c1.Cc1ccc2nc(S(C)(=O)=O)oc2c1.Cc1cccc(O)c1.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.O=C=O.

What is the InChIKey of 2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone?

The InChIKey is YSVNGGDUDIWOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3.C18H13F3N4O3.C17H11F3N4O4.C10H13N3.C9H9NO3S.C9H9NOS.C8H7NOS.C7H7NO3.C7H9NO.C7H8O.CO2/c1-3-8-24-17(29)11-4-7-15-14(9-11)25-18(28(15)2)27-19-26-13-6-5-12(10-16(13)30-19)31-20(21,22)23;1-9(26)10-3-6-14-13(7-10)22-16(25(14)2)24-17-23-12-5-4-11(8-15(12)27-17)28-18(19,20)21;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(7-13(10)27-16)28-17(18,19)20;1-3-7-4-5-9-8(6-7)12-10(11)13(9)2;1-6-3-4-7-8(5-6)13-9(10-7)14(2,11)12;1-6-3-4-7-8(5-6)11-9(10-7)12-2;1-5-2-3-6-7(4-5)10-8(11)9-6;1-5-2-3-6(8(10)11)7(9)4-5;1-5-2-3-6(8)7(9)4-5;1-6-3-2-4-7(8)5-6;2-1-3/h4-7,9-10H,3,8H2,1-2H3,(H,24,29)(H,25,26,27);3-8H,1-2H3,(H,22,23,24);2-7H,1H3,(H,25,26)(H,21,22,23);4-6H,3H2,1-2H3,(H2,11,12);3-5H,1-2H3;3-5H,1-2H3;2-4H,1H3,(H,9,11);2-4,9H,1H3;2-4,9H,8H2,1H3;2-5,8H,1H3;.

What are the key properties of 2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone?

2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone has a molecular weight of 2375.38 g/mol, XLogP of 26.03, 18 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-methylphenol;carbon dioxide;5-ethyl-1-methylbenzimidazol-2-amine;6-methyl-3H-1,3-benzoxazole-2-thione;6-methyl-2-methylsulfanyl-1,3-benzoxazole;6-methyl-2-methylsulfonyl-1,3-benzoxazole;5-methyl-2-nitrophenol;3-methylphenol;1-methyl-N-propyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone is sourced from PubChem (CID 176525732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).