benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone

C135H129BrN27O12S6+ — CID 159079858

About benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone

benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone (PubChem CID 159079858) has the molecular formula C135H129BrN27O12S6+ and a molecular weight of 2594.00 g/mol. Its IUPAC name is benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone.

Molecular Properties

• Compound Name: benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone
• PubChem CID: 159079858
• Molecular Formula: C135H129BrN27O12S6+
• Molecular Weight: 2594.00 g/mol
• Exact Mass: 2590.78
• IUPAC Name: benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone
• SMILES: C=C1N=c2cccc[n+]2=C1C(=O)CBr.CCN(c1ccc(C(=O)Cc2ccccc2)cc1)c1nc(-c2c(C)nc3ccccn23)cs1.CCN(c1ccc(C(=O)NO)cc1)c1nc(-c2c(C)nc3ccccn23)cs1.CCN(c1ccc(C(=O)O)cc1)c1nc(-c2c(C)nc3ccccn23)cs1.CCOC(=O)c1ccc(N(CC)c2nc(-c3c(C)nc4ccccn34)cs2)cc1.CCOC(=O)c1ccc(NC(N)=S)cc1.CCOC(=O)c1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1.Nc1ccccc1N
• InChI: InChI=1S/C27H24N4OS.C22H22N4O2S.C20H19N5O2S.2C20H18N4O2S.C10H8BrN2O.C10H12N2O2S.C6H8N2/c1-3-30(22-14-12-21(13-15-22)24(32)17-20-9-5-4-6-10-20)27-29-23(18-33-27)26-19(2)28-25-11-7-8-16-31(25)26;1-4-25(17-11-9-16(10-12-17)21(27)28-5-2)22-24-18(14-29-22)20-15(3)23-19-8-6-7-13-26(19)20;1-3-24(15-9-7-14(8-10-15)19(26)23-27)20-22-16(12-28-20)18-13(2)21-17-6-4-5-11-25(17)18;1-3-23(15-9-7-14(8-10-15)19(25)26)20-22-16(12-27-20)18-13(2)21-17-6-4-5-11-24(17)18;1-3-26-19(25)14-7-9-15(10-8-14)22-20-23-16(12-27-20)18-13(2)21-17-6-4-5-11-24(17)18;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/h4-16,18H,3,17H2,1-2H3;6-14H,4-5H2,1-3H3;4-12,27H,3H2,1-2H3,(H,23,26);4-12H,3H2,1-2H3,(H,25,26);4-12H,3H2,1-2H3,(H,22,23);2-5H,1,6H2;3-6H,2H2,1H3,(H3,11,12,15);1-4H,7-8H2/q;;;;;+1
• InChIKey: KASHZJSJLKKJNB-UHFFFAOYSA-N
• XLogP: 27.64
• TPSA: 483.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 33
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2594.00
LogP ≤ 5	27.64
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-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone?

The IUPAC name of benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone (CID 159079858) is benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone.

What is the SMILES notation for benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone?

The canonical SMILES for benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone is C=C1N=c2cccc[n+]2=C1C(=O)CBr.CCN(c1ccc(C(=O)Cc2ccccc2)cc1)c1nc(-c2c(C)nc3ccccn23)cs1.CCN(c1ccc(C(=O)NO)cc1)c1nc(-c2c(C)nc3ccccn23)cs1.CCN(c1ccc(C(=O)O)cc1)c1nc(-c2c(C)nc3ccccn23)cs1.CCOC(=O)c1ccc(N(CC)c2nc(-c3c(C)nc4ccccn34)cs2)cc1.CCOC(=O)c1ccc(NC(N)=S)cc1.CCOC(=O)c1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1.Nc1ccccc1N.

What is the InChIKey of benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone?

The InChIKey is KASHZJSJLKKJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4OS.C22H22N4O2S.C20H19N5O2S.2C20H18N4O2S.C10H8BrN2O.C10H12N2O2S.C6H8N2/c1-3-30(22-14-12-21(13-15-22)24(32)17-20-9-5-4-6-10-20)27-29-23(18-33-27)26-19(2)28-25-11-7-8-16-31(25)26;1-4-25(17-11-9-16(10-12-17)21(27)28-5-2)22-24-18(14-29-22)20-15(3)23-19-8-6-7-13-26(19)20;1-3-24(15-9-7-14(8-10-15)19(26)23-27)20-22-16(12-28-20)18-13(2)21-17-6-4-5-11-25(17)18;1-3-23(15-9-7-14(8-10-15)19(25)26)20-22-16(12-27-20)18-13(2)21-17-6-4-5-11-24(17)18;1-3-26-19(25)14-7-9-15(10-8-14)22-20-23-16(12-27-20)18-13(2)21-17-6-4-5-11-24(17)18;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/h4-16,18H,3,17H2,1-2H3;6-14H,4-5H2,1-3H3;4-12,27H,3H2,1-2H3,(H,23,26);4-12H,3H2,1-2H3,(H,25,26);4-12H,3H2,1-2H3,(H,22,23);2-5H,1,6H2;3-6H,2H2,1H3,(H3,11,12,15);1-4H,7-8H2/q;;;;;+1;;.

What are the key properties of benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone?

benzene-1,2-diamine;2-bromo-1-(2-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone has a molecular weight of 2594.00 g/mol, XLogP of 27.64, 33 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-methylideneimidazo[1,2-a]pyridin-4-ium-3-yl)ethanone;ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoate;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid;4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzamide;1-[4-[ethyl-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]-2-phenylethanone is sourced from PubChem (CID 159079858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).