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;5-(1,3-benzoxazol-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

C72H70N6O7S2 — CID 158438116

About 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;5-(1,3-benzoxazol-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-(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;5-(1,3-benzoxazol-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 (PubChem CID 158438116) has the molecular formula C72H70N6O7S2 and a molecular weight of 1195.52 g/mol. Its IUPAC name is 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;5-(1,3-benzoxazol-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.

Molecular Properties

• Compound Name: 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;5-(1,3-benzoxazol-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
• PubChem CID: 158438116
• Molecular Formula: C72H70N6O7S2
• Molecular Weight: 1195.52 g/mol
• Exact Mass: 1194.47
• IUPAC Name: 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;5-(1,3-benzoxazol-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
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4o2)c(=O)oc31.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
• InChI: InChI=1S/C26H26N2O3.C26H26N2O2S.C20H18N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)31-22(15)20)23-27-18-7-5-6-8-19(18)30-23;1-25(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;1-3-22(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/h2*5-8,13-14H,9-12H2,1-4H3;5-12H,3-4H2,1-2H3
• InChIKey: HCMCXBQSKFKYAJ-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 152.16 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.52
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;5-(1,3-benzoxazol-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?

The IUPAC name of 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;5-(1,3-benzoxazol-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 (CID 158438116) is 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;5-(1,3-benzoxazol-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.

What is the SMILES notation for 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;5-(1,3-benzoxazol-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?

The canonical SMILES for 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;5-(1,3-benzoxazol-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 is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4o2)c(=O)oc31.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.

What is the InChIKey of 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;5-(1,3-benzoxazol-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?

The InChIKey is HCMCXBQSKFKYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3.C26H26N2O2S.C20H18N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)31-22(15)20)23-27-18-7-5-6-8-19(18)30-23;1-25(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;1-3-22(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/h2*5-8,13-14H,9-12H2,1-4H3;5-12H,3-4H2,1-2H3.

What are the key properties of 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;5-(1,3-benzoxazol-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-(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;5-(1,3-benzoxazol-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 has a molecular weight of 1195.52 g/mol, XLogP of 16.92, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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;5-(1,3-benzoxazol-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 is sourced from PubChem (CID 158438116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).