3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one
C120H102F6N20O13S2 — CID 159434884
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one
SMILESCc1ccc2nc(-c3cc4c(F)cc(N5CCNCC5)cc4oc3=O)cn2c1.Cc1ccc2nc(-c3cc4cc(F)c(N5CCNCC5)cc4oc3=O)cn2c1.O=c1oc2cc(N3CCNCC3)c(F)cc2cc1-c1nc2ccccc2s1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1ccccn1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1nc2ccccc2o1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1nc2ccccc2s1
InChIInChI=1S/2C21H19FN4O2.C20H16FN3O3.2C20H16FN3O2S.C18H16FN3O2/c1-13-2-3-20-24-18(12-26(20)11-13)16-10-15-17(22)8-14(9-19(15)28-21(16)27)25-6-4-23-5-7-25;1-13-2-3-20-24-17(12-26(20)11-13)15-8-14-9-16(22)18(10-19(14)28-21(15)27)25-6-4-23-5-7-25;21-15-9-12(24-7-5-22-6-8-24)10-18-13(15)11-14(20(25)27-18)19-23-16-3-1-2-4-17(16)26-19;21-15-9-12(24-7-5-22-6-8-24)10-17-13(15)11-14(20(25)26-17)19-23-16-3-1-2-4-18(16)27-19;21-14-10-12-9-13(19-23-15-3-1-2-4-18(15)27-19)20(25)26-17(12)11-16(14)24-7-5-22-6-8-24;19-15-9-12(22-7-5-20-6-8-22)10-17-13(15)11-14(18(23)24-17)16-3-1-2-4-21-16/h2*2-3,8-12,23H,4-7H2,1H3;3*1-4,9-11,22H,5-8H2;1-4,9-11,20H,5-8H2
InChIKeyLRLLHVUQJJZGOO-UHFFFAOYSA-N
MW2210.38 g/mol
LogP18.72
Rot. Bonds12
About 3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one
3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one (PubChem CID 159434884) has the molecular formula C120H102F6N20O13S2 and a molecular weight of 2210.38 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one.
Molecular Properties
| Compound Name | 3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one |
|---|---|
| PubChem CID | 159434884 |
| Molecular Formula | C120H102F6N20O13S2 |
| Molecular Weight | 2210.38 g/mol |
| Exact Mass | 2208.73 |
| IUPAC Name | 3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one |
| SMILES | Cc1ccc2nc(-c3cc4c(F)cc(N5CCNCC5)cc4oc3=O)cn2c1.Cc1ccc2nc(-c3cc4cc(F)c(N5CCNCC5)cc4oc3=O)cn2c1.O=c1oc2cc(N3CCNCC3)c(F)cc2cc1-c1nc2ccccc2s1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1ccccn1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1nc2ccccc2o1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1nc2ccccc2s1 |
| InChI | InChI=1S/2C21H19FN4O2.C20H16FN3O3.2C20H16FN3O2S.C18H16FN3O2/c1-13-2-3-20-24-18(12-26(20)11-13)16-10-15-17(22)8-14(9-19(15)28-21(16)27)25-6-4-23-5-7-25;1-13-2-3-20-24-17(12-26(20)11-13)15-8-14-9-16(22)18(10-19(14)28-21(15)27)25-6-4-23-5-7-25;21-15-9-12(24-7-5-22-6-8-24)10-18-13(15)11-14(20(25)27-18)19-23-16-3-1-2-4-17(16)26-19;21-15-9-12(24-7-5-22-6-8-24)10-17-13(15)11-14(20(25)26-17)19-23-16-3-1-2-4-18(16)27-19;21-14-10-12-9-13(19-23-15-3-1-2-4-18(15)27-19)20(25)26-17(12)11-16(14)24-7-5-22-6-8-24;19-15-9-12(22-7-5-20-6-8-22)10-17-13(15)11-14(18(23)24-17)16-3-1-2-4-21-16/h2*2-3,8-12,23H,4-7H2,1H3;3*1-4,9-11,22H,5-8H2;1-4,9-11,20H,5-8H2 |
| InChIKey | LRLLHVUQJJZGOO-UHFFFAOYSA-N |
| XLogP | 18.72 |
| TPSA | 372.18 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 161 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2210.38 |
| LogP ≤ 5 | 18.72 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 35 |
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)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one (CID 159434884) is 3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one is Cc1ccc2nc(-c3cc4c(F)cc(N5CCNCC5)cc4oc3=O)cn2c1.Cc1ccc2nc(-c3cc4cc(F)c(N5CCNCC5)cc4oc3=O)cn2c1.O=c1oc2cc(N3CCNCC3)c(F)cc2cc1-c1nc2ccccc2s1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1ccccn1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1nc2ccccc2o1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one?
The InChIKey is LRLLHVUQJJZGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19FN4O2.C20H16FN3O3.2C20H16FN3O2S.C18H16FN3O2/c1-13-2-3-20-24-18(12-26(20)11-13)16-10-15-17(22)8-14(9-19(15)28-21(16)27)25-6-4-23-5-7-25;1-13-2-3-20-24-17(12-26(20)11-13)15-8-14-9-16(22)18(10-19(14)28-21(15)27)25-6-4-23-5-7-25;21-15-9-12(24-7-5-22-6-8-24)10-18-13(15)11-14(20(25)27-18)19-23-16-3-1-2-4-17(16)26-19;21-15-9-12(24-7-5-22-6-8-24)10-17-13(15)11-14(20(25)26-17)19-23-16-3-1-2-4-18(16)27-19;21-14-10-12-9-13(19-23-15-3-1-2-4-18(15)27-19)20(25)26-17(12)11-16(14)24-7-5-22-6-8-24;19-15-9-12(22-7-5-20-6-8-22)10-17-13(15)11-14(18(23)24-17)16-3-1-2-4-21-16/h2*2-3,8-12,23H,4-7H2,1H3;3*1-4,9-11,22H,5-8H2;1-4,9-11,20H,5-8H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one?
3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one has a molecular weight of 2210.38 g/mol, XLogP of 18.72, 12 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-5-fluoro-7-piperazin-1-ylchromen-2-one;5-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;6-fluoro-3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one is sourced from PubChem (CID 159434884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159434884 — identifiers, structure, computed properties (public domain)
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