benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide

C135H118BrF12N27O12S6 — CID 162139736

About benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide

benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide (PubChem CID 162139736) has the molecular formula C135H118BrF12N27O12S6 and a molecular weight of 2810.89 g/mol. Its IUPAC name is benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide.

Molecular Properties

• Compound Name: benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide
• PubChem CID: 162139736
• Molecular Formula: C135H118BrF12N27O12S6
• Molecular Weight: 2810.89 g/mol
• Exact Mass: 2807.68
• IUPAC Name: benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide
• SMILES: CCOC(=O)c1ccc(Cc2nc(-c3c(C)nc4ccccn34)cs2)cc1.CCOC(=O)c1ccc(N(CC(F)(F)F)c2nc(-c3c(C)nc4ccccn34)cs2)cc1.CCOC(=O)c1ccc(NC(N)=S)cc1.Cc1nc2ccccn2c1-c1csc(N(CC(F)(F)F)c2ccc(C(=O)NO)cc2)n1.Cc1nc2ccccn2c1-c1csc(N(CC(F)(F)F)c2ccc(C(=O)Nc3ccccc3)cc2)n1.Cc1nc2ccccn2c1-c1csc(N(CC(F)(F)F)c2ccc(C(=O)O)cc2)n1.Cc1nc2ccccn2c1C(=O)CBr.Nc1ccccc1N
• InChI: InChI=1S/C26H20F3N5OS.C22H19F3N4O2S.C21H19N3O2S.C20H16F3N5O2S.C20H15F3N4O2S.C10H9BrN2O.C10H12N2O2S.C6H8N2/c1-17-23(33-14-6-5-9-22(33)30-17)21-15-36-25(32-21)34(16-26(27,28)29)20-12-10-18(11-13-20)24(35)31-19-7-3-2-4-8-19;1-3-31-20(30)15-7-9-16(10-8-15)29(13-22(23,24)25)21-27-17(12-32-21)19-14(2)26-18-6-4-5-11-28(18)19;1-3-26-21(25)16-9-7-15(8-10-16)12-19-23-17(13-27-19)20-14(2)22-18-6-4-5-11-24(18)20;1-12-17(27-9-3-2-4-16(27)24-12)15-10-31-19(25-15)28(11-20(21,22)23)14-7-5-13(6-8-14)18(29)26-30;1-12-17(26-9-3-2-4-16(26)24-12)15-10-30-19(25-15)27(11-20(21,22)23)14-7-5-13(6-8-14)18(28)29;1-7-10(8(14)6-11)13-5-3-2-4-9(13)12-7;1-2-14-9(13)7-3-5-8(6-4-7)12-10(11)15;7-5-3-1-2-4-6(5)8/h2-15H,16H2,1H3,(H,31,35);4-12H,3,13H2,1-2H3;4-11,13H,3,12H2,1-2H3;2-10,30H,11H2,1H3,(H,26,29);2-10H,11H2,1H3,(H,28,29);2-5H,6H2,1H3;3-6H,2H2,1H3,(H3,11,12,15);1-4H,7-8H2
• InChIKey: ZJTOOCUNAIPUEO-UHFFFAOYSA-N
• XLogP: 31.24
• TPSA: 483.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 32
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2810.89
LogP ≤ 5	31.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide?

The IUPAC name of benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide (CID 162139736) is benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide.

What is the SMILES notation for benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide?

The canonical SMILES for benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide is CCOC(=O)c1ccc(Cc2nc(-c3c(C)nc4ccccn34)cs2)cc1.CCOC(=O)c1ccc(N(CC(F)(F)F)c2nc(-c3c(C)nc4ccccn34)cs2)cc1.CCOC(=O)c1ccc(NC(N)=S)cc1.Cc1nc2ccccn2c1-c1csc(N(CC(F)(F)F)c2ccc(C(=O)NO)cc2)n1.Cc1nc2ccccn2c1-c1csc(N(CC(F)(F)F)c2ccc(C(=O)Nc3ccccc3)cc2)n1.Cc1nc2ccccn2c1-c1csc(N(CC(F)(F)F)c2ccc(C(=O)O)cc2)n1.Cc1nc2ccccn2c1C(=O)CBr.Nc1ccccc1N.

What is the InChIKey of benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide?

The InChIKey is ZJTOOCUNAIPUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5OS.C22H19F3N4O2S.C21H19N3O2S.C20H16F3N5O2S.C20H15F3N4O2S.C10H9BrN2O.C10H12N2O2S.C6H8N2/c1-17-23(33-14-6-5-9-22(33)30-17)21-15-36-25(32-21)34(16-26(27,28)29)20-12-10-18(11-13-20)24(35)31-19-7-3-2-4-8-19;1-3-31-20(30)15-7-9-16(10-8-15)29(13-22(23,24)25)21-27-17(12-32-21)19-14(2)26-18-6-4-5-11-28(18)19;1-3-26-21(25)16-9-7-15(8-10-16)12-19-23-17(13-27-19)20-14(2)22-18-6-4-5-11-24(18)20;1-12-17(27-9-3-2-4-16(27)24-12)15-10-31-19(25-15)28(11-20(21,22)23)14-7-5-13(6-8-14)18(29)26-30;1-12-17(26-9-3-2-4-16(26)24-12)15-10-30-19(25-15)27(11-20(21,22)23)14-7-5-13(6-8-14)18(28)29;1-7-10(8(14)6-11)13-5-3-2-4-9(13)12-7;1-2-14-9(13)7-3-5-8(6-4-7)12-10(11)15;7-5-3-1-2-4-6(5)8/h2-15H,16H2,1H3,(H,31,35);4-12H,3,13H2,1-2H3;4-11,13H,3,12H2,1-2H3;2-10,30H,11H2,1H3,(H,26,29);2-10H,11H2,1H3,(H,28,29);2-5H,6H2,1H3;3-6H,2H2,1H3,(H3,11,12,15);1-4H,7-8H2.

What are the key properties of benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide?

benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide has a molecular weight of 2810.89 g/mol, XLogP of 31.24, 32 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2-diamine;2-bromo-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzamide;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]-N-phenylbenzamide is sourced from PubChem (CID 162139736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).