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

C123H98ClN11O25S2 — CID 159193869

IUPAC3-(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
SMILESCCCC(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
InChIInChI=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;;;;
InChIKeyKOKNXEQZIBYJHU-UHFFFAOYSA-N
MW2229.78 g/mol
LogP25.16
Rot. Bonds17

About 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

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.

Molecular Properties

Compound Name3-(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 CID159193869
Molecular FormulaC123H98ClN11O25S2
Molecular Weight2229.78 g/mol
Exact Mass2227.59
IUPAC Name3-(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
SMILESCCCC(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
InChIInChI=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;;;;
InChIKeyKOKNXEQZIBYJHU-UHFFFAOYSA-N
XLogP25.16
TPSA500.63 Ų
H-Bond Donors2
H-Bond Acceptors36
Rotatable Bonds17
Heavy Atoms162
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002229.78
LogP ≤ 525.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 159193869) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is KOKNXEQZIBYJHU-UHFFFAOYSA-N. The full InChI is 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;;;;.
What are the key properties of 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?
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 has a molecular weight of 2229.78 g/mol, XLogP of 25.16, 17 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159193869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).