C123H98ClN11O25S2 — CID 159193869
3-(1H-benzimidazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;tetrakis(carbon dioxide);4-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]heptanoic acid (PubChem CID 159193869) has the molecular formula C123H98ClN11O25S2 and a molecular weight of 2229.78 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;tetrakis(carbon dioxide);4-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]heptanoic acid.
| Compound Name | 3-(1H-benzimidazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;tetrakis(carbon dioxide);4-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]heptanoic acid |
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| PubChem CID | 159193869 |
| Molecular Formula | C123H98ClN11O25S2 |
| Molecular Weight | 2229.78 g/mol |
| Exact Mass | 2227.59 |
| IUPAC Name | 3-(1H-benzimidazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-1-ylchromen-2-one;tetrakis(carbon dioxide);4-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]heptanoic acid |
| SMILES | CCCC(CCC(=O)O)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CCN(C)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CN(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Cc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.O=C=O.O=C=O.O=C=O.O=C=O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1nc2ccccc2o1.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1nc2ccccc2s1 |
| InChI | InChI=1S/C23H20ClNO5.C21H18N2O3.C21H18N2O2S.C19H17N3O2.C18H14N2O2S.C17H11NO3.4CO2/c1-2-3-13(6-9-21(26)27)14-4-5-15-10-17(23(28)30-20(15)11-14)22-25-18-12-16(24)7-8-19(18)29-22;24-21-16(20-22-17-6-2-3-7-18(17)25-20)12-14-8-9-15(13-19(14)26-21)23-10-4-1-5-11-23;24-21-16(20-22-17-6-2-3-7-19(17)26-20)12-14-8-9-15(13-18(14)25-21)23-10-4-1-5-11-23;1-3-22(2)13-9-8-12-10-14(19(23)24-17(12)11-13)18-20-15-6-4-5-7-16(15)21-18;1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-10-6-7-11-9-12(17(19)21-15(11)8-10)16-18-13-4-2-3-5-14(13)20-16;4*2-1-3/h4-5,7-8,10-13H,2-3,6,9H2,1H3,(H,26,27);2*2-3,6-9,12-13H,1,4-5,10-11H2;4-11H,3H2,1-2H3,(H,20,21);3-10H,1-2H3;2-9H,1H3;;;; |
| InChIKey | KOKNXEQZIBYJHU-UHFFFAOYSA-N |
| XLogP | 25.16 |
| TPSA | 500.63 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 162 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2229.78 |
| LogP ≤ 5 | 25.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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