2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide

C106H91Br2N19O14S14 — CID 158214375

About 2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide

2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide (PubChem CID 158214375) has the molecular formula C106H91Br2N19O14S14 and a molecular weight of 2463.76 g/mol. Its IUPAC name is 2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide.

Molecular Properties

• Compound Name: 2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide
• PubChem CID: 158214375
• Molecular Formula: C106H91Br2N19O14S14
• Molecular Weight: 2463.76 g/mol
• Exact Mass: 2459.14
• IUPAC Name: 2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide
• SMILES: Br.COc1ccccc1C(=O)CBr.NC(=S)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.NC(=S)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.O=[N+]([O-])c1ccc(C[C@H](Nc2nc(-c3cccc(CO)c3)cs2)c2csc(-c3cccs3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](Nc2nc(-c3cccc(CO)c3)cs2)c2csc(-c3cccs3)n2)cc1
• InChI: InChI=1S/2C25H20N4O3S3.2C16H14N4O2S3.C15H13N3O2S2.C9H9BrO2.BrH/c2*30-13-17-3-1-4-18(11-17)21-14-35-25(28-21)27-20(12-16-6-8-19(9-7-16)29(31)32)22-15-34-24(26-22)23-5-2-10-33-23;2*17-16(23)19-12(8-10-3-5-11(6-4-10)20(21)22)13-9-25-15(18-13)14-2-1-7-24-14;16-12(8-10-3-5-11(6-4-10)18(19)20)13-9-22-15(17-13)14-2-1-7-21-14;1-12-9-5-3-2-4-7(9)8(11)6-10;/h2*1-11,14-15,20,30H,12-13H2,(H,27,28);2*1-7,9,12H,8H2,(H3,17,19,23);1-7,9,12H,8,16H2;2-5H,6H2,1H3;1H/t2*20-;3*12-;;/m00000../s1
• InChIKey: SAYWITFRJKSUFN-QZDXDQENSA-N
• XLogP: 28.25
• TPSA: 498.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 38
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2463.76
LogP ≤ 5	28.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide?

The IUPAC name of 2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide (CID 158214375) is 2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide.

What is the SMILES notation for 2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide?

The canonical SMILES for 2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide is Br.COc1ccccc1C(=O)CBr.NC(=S)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.NC(=S)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.O=[N+]([O-])c1ccc(C[C@H](Nc2nc(-c3cccc(CO)c3)cs2)c2csc(-c3cccs3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](Nc2nc(-c3cccc(CO)c3)cs2)c2csc(-c3cccs3)n2)cc1.

What is the InChIKey of 2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide?

The InChIKey is SAYWITFRJKSUFN-QZDXDQENSA-N. The full InChI is InChI=1S/2C25H20N4O3S3.2C16H14N4O2S3.C15H13N3O2S2.C9H9BrO2.BrH/c2*30-13-17-3-1-4-18(11-17)21-14-35-25(28-21)27-20(12-16-6-8-19(9-7-16)29(31)32)22-15-34-24(26-22)23-5-2-10-33-23;2*17-16(23)19-12(8-10-3-5-11(6-4-10)20(21)22)13-9-25-15(18-13)14-2-1-7-24-14;16-12(8-10-3-5-11(6-4-10)18(19)20)13-9-22-15(17-13)14-2-1-7-21-14;1-12-9-5-3-2-4-7(9)8(11)6-10;/h2*1-11,14-15,20,30H,12-13H2,(H,27,28);2*1-7,9,12H,8H2,(H3,17,19,23);1-7,9,12H,8,16H2;2-5H,6H2,1H3;1H/t2*20-;3*12-;;/m00000../s1.

What are the key properties of 2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide?

2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide has a molecular weight of 2463.76 g/mol, XLogP of 28.25, 38 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-(2-methoxyphenyl)ethanone;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]phenyl]methanol);bis([(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea);hydrobromide is sourced from PubChem (CID 158214375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).