6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide

C164H165N27O14S8 — CID 158228254

About 6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide

6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide (PubChem CID 158228254) has the molecular formula C164H165N27O14S8 and a molecular weight of 2994.83 g/mol. Its IUPAC name is 6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide.

Molecular Properties

• Compound Name: 6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide
• PubChem CID: 158228254
• Molecular Formula: C164H165N27O14S8
• Molecular Weight: 2994.83 g/mol
• Exact Mass: 2992.08
• IUPAC Name: 6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide
• SMILES: C=C(N)Cc1c(Cc2ccccc2)ncn1Cc1ccc2[nH]c(=O)sc2c1.C=C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc2c1CC(=O)S2.CC(O)Cc1c(-c2ccccc2)ncn1Cc1ccc2[nH]c(=O)sc2c1.CC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc2[nH]c(=O)sc12.CC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc2sc(=O)[nH]c12.NC(=O)CCC1CN(c2ccccc2)CCN1c1ccc2[nH]c(=O)sc2c1.NC(=O)CCC1CN(c2ccccc2)CCN1c1cccc2[nH]c(=O)sc12.NC(=O)CCC1CN(c2ccccc2)CCN1c1cccc2c1CC(=O)S2
• InChI: InChI=1S/C22H21N3OS.C21H20N4OS.C21H23N3O2S.2C20H22N4O2S.3C20H19N3O2S/c1-15(23)10-20-19(11-16-6-3-2-4-7-16)24-14-25(20)13-17-8-5-9-21-18(17)12-22(26)27-21;1-14(22)9-19-18(10-15-5-3-2-4-6-15)23-13-25(19)12-16-7-8-17-20(11-16)27-21(26)24-17;22-20(25)10-9-16-14-23(15-5-2-1-3-6-15)11-12-24(16)18-7-4-8-19-17(18)13-21(26)27-19;21-18(25)10-9-15-13-23(14-5-2-1-3-6-14)11-12-24(15)17-8-4-7-16-19(17)27-20(26)22-16;21-19(25)9-7-16-13-23(14-4-2-1-3-5-14)10-11-24(16)15-6-8-17-18(12-15)27-20(26)22-17;1-13(24)10-16-18(14-6-3-2-4-7-14)21-12-23(16)11-15-8-5-9-17-19(15)22-20(25)26-17;1-13(24)10-17-18(14-6-3-2-4-7-14)21-12-23(17)11-15-8-5-9-16-19(15)26-20(25)22-16;1-13(24)9-17-19(15-5-3-2-4-6-15)21-12-23(17)11-14-7-8-16-18(10-14)26-20(25)22-16/h2-9,14H,1,10-13,23H2;2-8,11,13H,1,9-10,12,22H2,(H,24,26);1-8,16H,9-14H2,(H2,22,25);1-8,15H,9-13H2,(H2,21,25)(H,22,26);1-6,8,12,16H,7,9-11,13H2,(H2,21,25)(H,22,26);2*2-9,12-13,24H,10-11H2,1H3,(H,22,25);2-8,10,12-13,24H,9,11H2,1H3,(H,22,25)
• InChIKey: GEBICEVUTYUECG-UHFFFAOYSA-N
• XLogP: 25.35
• TPSA: 581.84 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 42
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2994.83
LogP ≤ 5	25.35
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide?

The IUPAC name of 6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide (CID 158228254) is 6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide.

What is the SMILES notation for 6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide?

The canonical SMILES for 6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide is C=C(N)Cc1c(Cc2ccccc2)ncn1Cc1ccc2[nH]c(=O)sc2c1.C=C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc2c1CC(=O)S2.CC(O)Cc1c(-c2ccccc2)ncn1Cc1ccc2[nH]c(=O)sc2c1.CC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc2[nH]c(=O)sc12.CC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc2sc(=O)[nH]c12.NC(=O)CCC1CN(c2ccccc2)CCN1c1ccc2[nH]c(=O)sc2c1.NC(=O)CCC1CN(c2ccccc2)CCN1c1cccc2[nH]c(=O)sc12.NC(=O)CCC1CN(c2ccccc2)CCN1c1cccc2c1CC(=O)S2.

What is the InChIKey of 6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide?

The InChIKey is GEBICEVUTYUECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS.C21H20N4OS.C21H23N3O2S.2C20H22N4O2S.3C20H19N3O2S/c1-15(23)10-20-19(11-16-6-3-2-4-7-16)24-14-25(20)13-17-8-5-9-21-18(17)12-22(26)27-21;1-14(22)9-19-18(10-15-5-3-2-4-6-15)23-13-25(19)12-16-7-8-17-20(11-16)27-21(26)24-17;22-20(25)10-9-16-14-23(15-5-2-1-3-6-15)11-12-24(16)18-7-4-8-19-17(18)13-21(26)27-19;21-18(25)10-9-15-13-23(14-5-2-1-3-6-14)11-12-24(15)17-8-4-7-16-19(17)27-20(26)22-16;21-19(25)9-7-16-13-23(14-4-2-1-3-5-14)10-11-24(16)15-6-8-17-18(12-15)27-20(26)22-17;1-13(24)10-16-18(14-6-3-2-4-7-14)21-12-23(16)11-15-8-5-9-17-19(15)22-20(25)26-17;1-13(24)10-17-18(14-6-3-2-4-7-14)21-12-23(17)11-15-8-5-9-16-19(15)26-20(25)22-16;1-13(24)9-17-19(15-5-3-2-4-6-15)21-12-23(17)11-14-7-8-16-18(10-14)26-20(25)22-16/h2-9,14H,1,10-13,23H2;2-8,11,13H,1,9-10,12,22H2,(H,24,26);1-8,16H,9-14H2,(H2,22,25);1-8,15H,9-13H2,(H2,21,25)(H,22,26);1-6,8,12,16H,7,9-11,13H2,(H2,21,25)(H,22,26);2*2-9,12-13,24H,10-11H2,1H3,(H,22,25);2-8,10,12-13,24H,9,11H2,1H3,(H,22,25).

What are the key properties of 6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide?

6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide has a molecular weight of 2994.83 g/mol, XLogP of 25.35, 42 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;4-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1-benzothiophen-2-one;4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1-benzothiophen-4-yl)-4-phenylpiperazin-2-yl]propanamide is sourced from PubChem (CID 158228254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).