lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide

C80H71F9LiN9O9S6 — CID 167680393

IUPAClithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide
SMILESCC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(S(=O)c2ccccc2)cc1.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(S(=O)c3ccccc3)cc2)c(CC(C)C)s1.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Sc3ccccc3)cc2)c(CC(C)C)s1.[Li+].[OH-]
InChIInChI=1S/C27H24F3N3O3S2.C27H24F3N3O2S2.C26H22F3N3O3S2.Li.H2O/c1-16(2)13-22-23(17-9-11-20(12-10-17)38(35)19-7-5-4-6-8-19)32-26(37-22)33-24-21(25(34)36-3)14-18(15-31-24)27(28,29)30;1-16(2)13-22-23(17-9-11-20(12-10-17)36-19-7-5-4-6-8-19)32-26(37-22)33-24-21(25(34)35-3)14-18(15-31-24)27(28,29)30;1-15(2)12-21-22(16-8-10-19(11-9-16)37(35)18-6-4-3-5-7-18)31-25(36-21)32-23-20(24(33)34)13-17(14-30-23)26(27,28)29;;/h4-12,14-16H,13H2,1-3H3,(H,31,32,33);4-12,14-16H,13H2,1-3H3,(H,31,32,33);3-11,13-15H,12H2,1-2H3,(H,33,34)(H,30,31,32);;1H2/q;;;+1;/p-1
InChIKeyVLLANKGZYUDLCZ-UHFFFAOYSA-M
MW1672.83 g/mol
LogP19.08
Rot. Bonds24

About lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide

lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide (PubChem CID 167680393) has the molecular formula C80H71F9LiN9O9S6 and a molecular weight of 1672.83 g/mol. Its IUPAC name is lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide
PubChem CID167680393
Molecular FormulaC80H71F9LiN9O9S6
Molecular Weight1672.83 g/mol
Exact Mass1671.37
IUPAC Namelithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide
SMILESCC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(S(=O)c2ccccc2)cc1.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(S(=O)c3ccccc3)cc2)c(CC(C)C)s1.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Sc3ccccc3)cc2)c(CC(C)C)s1.[Li+].[OH-]
InChIInChI=1S/C27H24F3N3O3S2.C27H24F3N3O2S2.C26H22F3N3O3S2.Li.H2O/c1-16(2)13-22-23(17-9-11-20(12-10-17)38(35)19-7-5-4-6-8-19)32-26(37-22)33-24-21(25(34)36-3)14-18(15-31-24)27(28,29)30;1-16(2)13-22-23(17-9-11-20(12-10-17)36-19-7-5-4-6-8-19)32-26(37-22)33-24-21(25(34)35-3)14-18(15-31-24)27(28,29)30;1-15(2)12-21-22(16-8-10-19(11-9-16)37(35)18-6-4-3-5-7-18)31-25(36-21)32-23-20(24(33)34)13-17(14-30-23)26(27,28)29;;/h4-12,14-16H,13H2,1-3H3,(H,31,32,33);4-12,14-16H,13H2,1-3H3,(H,31,32,33);3-11,13-15H,12H2,1-2H3,(H,33,34)(H,30,31,32);;1H2/q;;;+1;/p-1
InChIKeyVLLANKGZYUDLCZ-UHFFFAOYSA-M
XLogP19.08
TPSA267.47 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001672.83
LogP ≤ 519.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide?
The IUPAC name of lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide (CID 167680393) is lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide.
What is the SMILES notation for lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide?
The canonical SMILES for lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide is CC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(S(=O)c2ccccc2)cc1.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(S(=O)c3ccccc3)cc2)c(CC(C)C)s1.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Sc3ccccc3)cc2)c(CC(C)C)s1.[Li+].[OH-].
What is the InChIKey of lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide?
The InChIKey is VLLANKGZYUDLCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24F3N3O3S2.C27H24F3N3O2S2.C26H22F3N3O3S2.Li.H2O/c1-16(2)13-22-23(17-9-11-20(12-10-17)38(35)19-7-5-4-6-8-19)32-26(37-22)33-24-21(25(34)36-3)14-18(15-31-24)27(28,29)30;1-16(2)13-22-23(17-9-11-20(12-10-17)36-19-7-5-4-6-8-19)32-26(37-22)33-24-21(25(34)35-3)14-18(15-31-24)27(28,29)30;1-15(2)12-21-22(16-8-10-19(11-9-16)37(35)18-6-4-3-5-7-18)31-25(36-21)32-23-20(24(33)34)13-17(14-30-23)26(27,28)29;;/h4-12,14-16H,13H2,1-3H3,(H,31,32,33);4-12,14-16H,13H2,1-3H3,(H,31,32,33);3-11,13-15H,12H2,1-2H3,(H,33,34)(H,30,31,32);;1H2/q;;;+1;/p-1.
What are the key properties of lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide?
lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide has a molecular weight of 1672.83 g/mol, XLogP of 19.08, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-(2-methylpropyl)-4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 167680393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).