3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one

C67H55N7O16S2 — CID 158921698

About 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one (PubChem CID 158921698) has the molecular formula C67H55N7O16S2 and a molecular weight of 1278.34 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one
• PubChem CID: 158921698
• Molecular Formula: C67H55N7O16S2
• Molecular Weight: 1278.34 g/mol
• Exact Mass: 1277.31
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one
• SMILES: CCN(C)c1ccc2cc(-c3nc4ccccc4n3-c3ccccc3)c(=O)oc2c1.CCN(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C25H21N3O2.C20H18N2O6S.C19H16N2O2S.3CO2/c1-3-27(2)19-14-13-17-15-20(25(29)30-23(17)16-19)24-26-21-11-7-8-12-22(21)28(24)18-9-5-4-6-10-18;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;1-3-21(2)13-9-8-12-10-14(19(22)23-16(12)11-13)18-20-15-6-4-5-7-17(15)24-18;3*2-1-3/h4-16H,3H2,1-2H3;2-3,5-8,11-12H,4,9-10H2,1H3,(H,24,25,26);4-11H,3H2,1-2H3
• InChIKey: JHXKEXQEPHDVBK-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 313.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.34
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one (CID 158921698) is 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one is CCN(C)c1ccc2cc(-c3nc4ccccc4n3-c3ccccc3)c(=O)oc2c1.CCN(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CN(CCCS(=O)(=O)O)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one?

The InChIKey is JHXKEXQEPHDVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2.C20H18N2O6S.C19H16N2O2S.3CO2/c1-3-27(2)19-14-13-17-15-20(25(29)30-23(17)16-19)24-26-21-11-7-8-12-22(21)28(24)18-9-5-4-6-10-18;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;1-3-21(2)13-9-8-12-10-14(19(22)23-16(12)11-13)18-20-15-6-4-5-7-17(15)24-18;3*2-1-3/h4-16H,3H2,1-2H3;2-3,5-8,11-12H,4,9-10H2,1H3,(H,24,25,26);4-11H,3H2,1-2H3;;;.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one?

3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one has a molecular weight of 1278.34 g/mol, XLogP of 11.35, 13 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;tris(carbon dioxide);7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one is sourced from PubChem (CID 158921698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).