3-(1H-benzimidazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid

C120H97ClN12O25S4 — CID 165038739

IUPAC3-(1H-benzimidazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid
SMILESCCCN(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.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Cc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.O=C=O.O=C=O.O=C=O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H19ClN2O5.C21H18N2O2S.C20H18N2O5S2.C19H17N3O2.C18H14N2O2S.C17H11NO3.3CO2/c1-2-8-25(9-7-20(26)27)15-5-3-13-10-16(22(28)30-19(13)12-15)21-24-17-11-14(23)4-6-18(17)29-21;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;1-22(9-4-10-29(24,25)26)14-8-7-13-11-15(20(23)27-17(13)12-14)19-21-16-5-2-3-6-18(16)28-19;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;3*2-1-3/h3-6,10-12H,2,7-9H2,1H3,(H,26,27);2-3,6-9,12-13H,1,4-5,10-11H2;2-3,5-8,11-12H,4,9-10H2,1H3,(H,24,25,26);4-11H,3H2,1-2H3,(H,20,21);3-10H,1-2H3;2-9H,1H3;;;
InChIKeyNUFWLWVCCFOTJN-UHFFFAOYSA-N
MW2270.88 g/mol
LogP23.88
Rot. Bonds21

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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic 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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid (PubChem CID 165038739) has the molecular formula C120H97ClN12O25S4 and a molecular weight of 2270.88 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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic 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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid
PubChem CID165038739
Molecular FormulaC120H97ClN12O25S4
Molecular Weight2270.88 g/mol
Exact Mass2268.53
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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid
SMILESCCCN(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.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Cc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.O=C=O.O=C=O.O=C=O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H19ClN2O5.C21H18N2O2S.C20H18N2O5S2.C19H17N3O2.C18H14N2O2S.C17H11NO3.3CO2/c1-2-8-25(9-7-20(26)27)15-5-3-13-10-16(22(28)30-19(13)12-15)21-24-17-11-14(23)4-6-18(17)29-21;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;1-22(9-4-10-29(24,25)26)14-8-7-13-11-15(20(23)27-17(13)12-14)19-21-16-5-2-3-6-18(16)28-19;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;3*2-1-3/h3-6,10-12H,2,7-9H2,1H3,(H,26,27);2-3,6-9,12-13H,1,4-5,10-11H2;2-3,5-8,11-12H,4,9-10H2,1H3,(H,24,25,26);4-11H,3H2,1-2H3,(H,20,21);3-10H,1-2H3;2-9H,1H3;;;
InChIKeyNUFWLWVCCFOTJN-UHFFFAOYSA-N
XLogP23.88
TPSA510.96 Ų
H-Bond Donors3
H-Bond Acceptors37
Rotatable Bonds21
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002270.88
LogP ≤ 523.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic 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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic 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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid (CID 165038739) 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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic 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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic 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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid is CCCN(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.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Cc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.O=C=O.O=C=O.O=C=O.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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid?
The InChIKey is NUFWLWVCCFOTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5.C21H18N2O2S.C20H18N2O5S2.C19H17N3O2.C18H14N2O2S.C17H11NO3.3CO2/c1-2-8-25(9-7-20(26)27)15-5-3-13-10-16(22(28)30-19(13)12-15)21-24-17-11-14(23)4-6-18(17)29-21;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;1-22(9-4-10-29(24,25)26)14-8-7-13-11-15(20(23)27-17(13)12-14)19-21-16-5-2-3-6-18(16)28-19;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;3*2-1-3/h3-6,10-12H,2,7-9H2,1H3,(H,26,27);2-3,6-9,12-13H,1,4-5,10-11H2;2-3,5-8,11-12H,4,9-10H2,1H3,(H,24,25,26);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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic 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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid has a molecular weight of 2270.88 g/mol, XLogP of 23.88, 21 rotatable bonds, 3 hydrogen bond donors, and 37 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-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;3-(1,3-benzoxazol-2-yl)-7-methylchromen-2-one;tris(carbon dioxide);3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid is sourced from PubChem (CID 165038739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).