3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one

C107H104N14O10S4 — CID 161464103

About 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one (PubChem CID 161464103) has the molecular formula C107H104N14O10S4 and a molecular weight of 1874.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
• PubChem CID: 161464103
• Molecular Formula: C107H104N14O10S4
• Molecular Weight: 1874.36 g/mol
• Exact Mass: 1872.69
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
• SMILES: CC(C)NC(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CC(c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)N(C)C.CN(C)CCN(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CN1CCCN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)CC1.Cc1ccc2nc(-c3cc4ccc(N5CCCN(C)CC5)cc4oc3=O)cn2c1
• InChI: InChI=1S/C23H24N4O2.C22H21N3O2S.C21H21N3O2S.C21H20N2O2S.C20H18N2O2S/c1-16-4-7-22-24-20(15-27(22)14-16)19-12-17-5-6-18(13-21(17)29-23(19)28)26-9-3-8-25(2)10-11-26;1-24-9-4-10-25(12-11-24)16-8-7-15-13-17(22(26)27-19(15)14-16)21-23-18-5-2-3-6-20(18)28-21;1-23(2)10-11-24(3)15-9-8-14-12-16(21(25)26-18(14)13-15)20-22-17-6-4-5-7-19(17)27-20;1-12(2)22-13(3)14-8-9-15-10-16(21(24)25-18(15)11-14)20-23-17-6-4-5-7-19(17)26-20;1-12(22(2)3)13-8-9-14-10-15(20(23)24-17(14)11-13)19-21-16-6-4-5-7-18(16)25-19/h4-7,12-15H,3,8-11H2,1-2H3;2-3,5-8,13-14H,4,9-12H2,1H3;4-9,12-13H,10-11H2,1-3H3;4-13,22H,1-3H3;4-12H,1-3H3
• InChIKey: WCEVCXDZGYZEKN-UHFFFAOYSA-N
• XLogP: 21.66
• TPSA: 254.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.36
LogP ≤ 5	21.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

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-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one (CID 161464103) is 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one is CC(C)NC(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CC(c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)N(C)C.CN(C)CCN(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CN1CCCN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)CC1.Cc1ccc2nc(-c3cc4ccc(N5CCCN(C)CC5)cc4oc3=O)cn2c1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one?

The InChIKey is WCEVCXDZGYZEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2.C22H21N3O2S.C21H21N3O2S.C21H20N2O2S.C20H18N2O2S/c1-16-4-7-22-24-20(15-27(22)14-16)19-12-17-5-6-18(13-21(17)29-23(19)28)26-9-3-8-25(2)10-11-26;1-24-9-4-10-25(12-11-24)16-8-7-15-13-17(22(26)27-19(15)14-16)21-23-18-5-2-3-6-20(18)28-21;1-23(2)10-11-24(3)15-9-8-14-12-16(21(25)26-18(14)13-15)20-22-17-6-4-5-7-19(17)27-20;1-12(2)22-13(3)14-8-9-15-10-16(21(24)25-18(15)11-14)20-23-17-6-4-5-7-19(17)26-20;1-12(22(2)3)13-8-9-14-10-15(20(23)24-17(14)11-13)19-21-16-6-4-5-7-18(16)25-19/h4-7,12-15H,3,8-11H2,1-2H3;2-3,5-8,13-14H,4,9-12H2,1H3;4-9,12-13H,10-11H2,1-3H3;4-13,22H,1-3H3;4-12H,1-3H3.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one?

3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one has a molecular weight of 1874.36 g/mol, XLogP of 21.66, 16 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[2-(dimethylamino)ethyl-methylamino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-[1-(propan-2-ylamino)ethyl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one is sourced from PubChem (CID 161464103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).