3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid

C126H118BrN13O19S — CID 161382683

IUPAC3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(Br)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(C(=O)O)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(C(C)(C)C)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccc(OC)cc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C24H26N2O3.C21H18N2O5.C21H20N2O4.C20H17BrN2O3.C20H19N3O2.C20H18N2O2S/c1-6-26(7-2)17-10-8-15-12-18(23(27)29-21(15)14-17)22-25-19-13-16(24(3,4)5)9-11-20(19)28-22;1-3-23(4-2)14-7-5-12-9-15(21(26)28-18(12)11-14)19-22-16-10-13(20(24)25)6-8-17(16)27-19;1-4-23(5-2)14-7-6-13-10-16(21(24)27-18(13)11-14)20-22-17-9-8-15(25-3)12-19(17)26-20;1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19;1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h8-14H,6-7H2,1-5H3;5-11H,3-4H2,1-2H3,(H,24,25);6-12H,4-5H2,1-3H3;5-11H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3,(H,21,22);5-12H,3-4H2,1-2H3
InChIKeyVRXRGKGQWNKDHH-UHFFFAOYSA-N
MW2230.37 g/mol
LogP28.65
Rot. Bonds26

About 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid

3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 161382683) has the molecular formula C126H118BrN13O19S and a molecular weight of 2230.37 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
PubChem CID161382683
Molecular FormulaC126H118BrN13O19S
Molecular Weight2230.37 g/mol
Exact Mass2227.76
IUPAC Name3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(Br)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(C(=O)O)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(C(C)(C)C)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccc(OC)cc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C24H26N2O3.C21H18N2O5.C21H20N2O4.C20H17BrN2O3.C20H19N3O2.C20H18N2O2S/c1-6-26(7-2)17-10-8-15-12-18(23(27)29-21(15)14-17)22-25-19-13-16(24(3,4)5)9-11-20(19)28-22;1-3-23(4-2)14-7-5-12-9-15(21(26)28-18(12)11-14)19-22-16-10-13(20(24)25)6-8-17(16)27-19;1-4-23(5-2)14-7-6-13-10-16(21(24)27-18(13)11-14)20-22-17-9-8-15(25-3)12-19(17)26-20;1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19;1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h8-14H,6-7H2,1-5H3;5-11H,3-4H2,1-2H3,(H,24,25);6-12H,4-5H2,1-3H3;5-11H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3,(H,21,22);5-12H,3-4H2,1-2H3
InChIKeyVRXRGKGQWNKDHH-UHFFFAOYSA-N
XLogP28.65
TPSA392.92 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds26
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002230.37
LogP ≤ 528.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid with MolForge

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Related Compounds

3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 157229174
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
bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
CID 11636602
2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride
CID 160885945
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
CID 137458930
2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
CID 101459729
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 146405991
2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
CID 170417572
3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid
CID 159879339
3-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid (CID 161382683) is 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid is CCN(CC)c1ccc2cc(-c3nc4cc(Br)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(C(=O)O)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(C(C)(C)C)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccc(OC)cc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is VRXRGKGQWNKDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3.C21H18N2O5.C21H20N2O4.C20H17BrN2O3.C20H19N3O2.C20H18N2O2S/c1-6-26(7-2)17-10-8-15-12-18(23(27)29-21(15)14-17)22-25-19-13-16(24(3,4)5)9-11-20(19)28-22;1-3-23(4-2)14-7-5-12-9-15(21(26)28-18(12)11-14)19-22-16-10-13(20(24)25)6-8-17(16)27-19;1-4-23(5-2)14-7-6-13-10-16(21(24)27-18(13)11-14)20-22-17-9-8-15(25-3)12-19(17)26-20;1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19;1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h8-14H,6-7H2,1-5H3;5-11H,3-4H2,1-2H3,(H,24,25);6-12H,4-5H2,1-3H3;5-11H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3,(H,21,22);5-12H,3-4H2,1-2H3.
What are the key properties of 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid?
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 2230.37 g/mol, XLogP of 28.65, 26 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 161382683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).