3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one

C124H113ClN14O13S2 — CID 159212258

About 3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one

3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one (PubChem CID 159212258) has the molecular formula C124H113ClN14O13S2 and a molecular weight of 2106.94 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one
• PubChem CID: 159212258
• Molecular Formula: C124H113ClN14O13S2
• Molecular Weight: 2106.94 g/mol
• Exact Mass: 2104.77
• IUPAC Name: 3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCCN(CCC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C26H26N2O2S.C22H23N3O2.C20H17ClN2O3.C20H19N3O2.C20H18N2O2S.C16H10N2O2/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-3-11-25(12-4-2)16-10-9-15-13-17(22(26)27-20(15)14-16)21-23-18-7-5-6-8-19(18)24-21;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;19-16-11(9-10-5-1-4-8-14(10)20-16)15-17-12-6-2-3-7-13(12)18-15/h5-8,13-14H,9-12H2,1-4H3;5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24);5-11H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3,(H,21,22);5-12H,3-4H2,1-2H3;1-9H,(H,17,18)
• InChIKey: KQQDEGSDHPMVES-UHFFFAOYSA-N
• XLogP: 28.74
• TPSA: 335.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2106.94
LogP ≤ 5	28.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one?

The IUPAC name of 3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one (CID 159212258) is 3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCCN(CCC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one?

The InChIKey is KQQDEGSDHPMVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S.C22H23N3O2.C20H17ClN2O3.C20H19N3O2.C20H18N2O2S.C16H10N2O2/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-3-11-25(12-4-2)16-10-9-15-13-17(22(26)27-20(15)14-16)21-23-18-7-5-6-8-19(18)24-21;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;19-16-11(9-10-5-1-4-8-14(10)20-16)15-17-12-6-2-3-7-13(12)18-15/h5-8,13-14H,9-12H2,1-4H3;5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24);5-11H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3,(H,21,22);5-12H,3-4H2,1-2H3;1-9H,(H,17,18).

What are the key properties of 3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one?

3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one has a molecular weight of 2106.94 g/mol, XLogP of 28.74, 20 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 159212258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).