3-(1H-benzimidazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid

C142H122ClN15O31S5 — CID 160554931

About 3-(1H-benzimidazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;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;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid (PubChem CID 160554931) has the molecular formula C142H122ClN15O31S5 and a molecular weight of 2730.40 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;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid.

Molecular Properties

• 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;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid
• PubChem CID: 160554931
• Molecular Formula: C142H122ClN15O31S5
• Molecular Weight: 2730.40 g/mol
• Exact Mass: 2727.67
• 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;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid
• SMILES: 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(CCCC(=O)O)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CN(CCCC(=O)O)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=C=O
• InChI: InChI=1S/C22H19ClN2O5.C21H18N2O5.C21H18N2O4S.C20H18N2O6S.C20H18N2O5S2.C19H17N3O2.C18H14N2O2S.CO2/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;1-23(10-4-7-19(24)25)14-9-8-13-11-15(21(26)28-18(13)12-14)20-22-16-5-2-3-6-17(16)27-20;1-23(10-4-7-19(24)25)14-9-8-13-11-15(21(26)27-17(13)12-14)20-22-16-5-2-3-6-18(16)28-20;1-22(9-4-10-29(24,25)26)14-8-7-13-11-15(20(23)28-18(13)12-14)19-21-16-5-2-3-6-17(16)27-19;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;2-1-3/h3-6,10-12H,2,7-9H2,1H3,(H,26,27);2*2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,24,25);2*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
• InChIKey: QYOAHRIRCPJPAA-UHFFFAOYSA-N
• XLogP: 27.66
• TPSA: 634.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 36
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2730.40
LogP ≤ 5	27.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;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;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid (CID 160554931) is 3-(1H-benzimidazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;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;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;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;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;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(CCCC(=O)O)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CN(CCCC(=O)O)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=C=O.

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;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid?

The InChIKey is QYOAHRIRCPJPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5.C21H18N2O5.C21H18N2O4S.C20H18N2O6S.C20H18N2O5S2.C19H17N3O2.C18H14N2O2S.CO2/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;1-23(10-4-7-19(24)25)14-9-8-13-11-15(21(26)28-18(13)12-14)20-22-16-5-2-3-6-17(16)27-20;1-23(10-4-7-19(24)25)14-9-8-13-11-15(21(26)27-17(13)12-14)20-22-16-5-2-3-6-18(16)28-20;1-22(9-4-10-29(24,25)26)14-8-7-13-11-15(20(23)28-18(13)12-14)19-21-16-5-2-3-6-17(16)27-19;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;2-1-3/h3-6,10-12H,2,7-9H2,1H3,(H,26,27);2*2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,24,25);2*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;.

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;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;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;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid has a molecular weight of 2730.40 g/mol, XLogP of 27.66, 36 rotatable bonds, 6 hydrogen bond donors, and 43 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;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid is sourced from PubChem (CID 160554931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).