3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one

C103H97N21O11S — CID 159122784

About 3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one (PubChem CID 159122784) has the molecular formula C103H97N21O11S and a molecular weight of 1837.11 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one
• PubChem CID: 159122784
• Molecular Formula: C103H97N21O11S
• Molecular Weight: 1837.11 g/mol
• Exact Mass: 1835.74
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one
• SMILES: CCN1CC[C@@H](Oc2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C1.CN(C)CCN(C)c1ccc2cc(-c3cn4cccnc4n3)c(=O)oc2c1.CN1CCN(c2ccc3cc(-c4cn5ncccc5n4)c(=O)oc3c2)CC1.Cc1ccn2cc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)nc2c1.O=c1oc2cc(N3C[C@@H]4C[C@H]3CN4)ccc2cc1-c1cn2cccnc2n1
• InChI: InChI=1S/C22H20N2O3S.C21H20N4O2.C20H17N5O2.C20H19N5O2.C20H21N5O2/c1-2-24-10-9-16(13-24)26-15-8-7-14-11-17(22(25)27-19(14)12-15)21-23-18-5-3-4-6-20(18)28-21;1-14-4-7-25-13-18(23-20(25)10-14)17-11-15-2-3-16(12-19(15)27-21(17)26)24-8-5-22-6-9-24;26-19-16(17-11-24-5-1-4-21-20(24)23-17)6-12-2-3-14(8-18(12)27-19)25-10-13-7-15(25)9-22-13;1-23-7-9-24(10-8-23)15-5-4-14-11-16(20(26)27-18(14)12-15)17-13-25-19(22-17)3-2-6-21-25;1-23(2)9-10-24(3)15-6-5-14-11-16(19(26)27-18(14)12-15)17-13-25-8-4-7-21-20(25)22-17/h3-8,11-12,16H,2,9-10,13H2,1H3;2-4,7,10-13,22H,5-6,8-9H2,1H3;1-6,8,11,13,15,22H,7,9-10H2;2-6,11-13H,7-10H2,1H3;4-8,11-13H,9-10H2,1-3H3/t16-;;13-,15-;;/m1.0../s1
• InChIKey: KFXFFNDHLVIZJH-RNNKLIKNSA-N
• XLogP: 14.18
• TPSA: 327.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 15
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1837.11
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one (CID 159122784) is 3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one is CCN1CC[C@@H](Oc2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C1.CN(C)CCN(C)c1ccc2cc(-c3cn4cccnc4n3)c(=O)oc2c1.CN1CCN(c2ccc3cc(-c4cn5ncccc5n4)c(=O)oc3c2)CC1.Cc1ccn2cc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)nc2c1.O=c1oc2cc(N3C[C@@H]4C[C@H]3CN4)ccc2cc1-c1cn2cccnc2n1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one?

The InChIKey is KFXFFNDHLVIZJH-RNNKLIKNSA-N. The full InChI is InChI=1S/C22H20N2O3S.C21H20N4O2.C20H17N5O2.C20H19N5O2.C20H21N5O2/c1-2-24-10-9-16(13-24)26-15-8-7-14-11-17(22(25)27-19(14)12-15)21-23-18-5-3-4-6-20(18)28-21;1-14-4-7-25-13-18(23-20(25)10-14)17-11-15-2-3-16(12-19(15)27-21(17)26)24-8-5-22-6-9-24;26-19-16(17-11-24-5-1-4-21-20(24)23-17)6-12-2-3-14(8-18(12)27-19)25-10-13-7-15(25)9-22-13;1-23-7-9-24(10-8-23)15-5-4-14-11-16(20(26)27-18(14)12-15)17-13-25-19(22-17)3-2-6-21-25;1-23(2)9-10-24(3)15-6-5-14-11-16(19(26)27-18(14)12-15)17-13-25-8-4-7-21-20(25)22-17/h3-8,11-12,16H,2,9-10,13H2,1H3;2-4,7,10-13,22H,5-6,8-9H2,1H3;1-6,8,11,13,15,22H,7,9-10H2;2-6,11-13H,7-10H2,1H3;4-8,11-13H,9-10H2,1-3H3/t16-;;13-,15-;;/m1.0../s1.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one?

3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one has a molecular weight of 1837.11 g/mol, XLogP of 14.18, 15 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 159122784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).