3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine

C52H47F3N6O5S — CID 161308149

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine (PubChem CID 161308149) has the molecular formula C52H47F3N6O5S and a molecular weight of 925.05 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine
• PubChem CID: 161308149
• Molecular Formula: C52H47F3N6O5S
• Molecular Weight: 925.05 g/mol
• Exact Mass: 924.33
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine
• SMILES: C=C1C=C(C(F)(F)F)c2ccc(N)cc2O1.CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
• InChI: InChI=1S/C21H21N3O2.C20H18N2O2S.C11H8F3NO/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3;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;1-6-4-9(11(12,13)14)8-3-2-7(15)5-10(8)16-6/h6-13H,4-5H2,1-3H3;5-12H,3-4H2,1-2H3;2-5H,1,15H2
• InChIKey: VINMEGZMJJMUHI-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 132.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.05
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine (CID 161308149) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine is C=C1C=C(C(F)(F)F)c2ccc(N)cc2O1.CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine?

The InChIKey is VINMEGZMJJMUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.C20H18N2O2S.C11H8F3NO/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3;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;1-6-4-9(11(12,13)14)8-3-2-7(15)5-10(8)16-6/h6-13H,4-5H2,1-3H3;5-12H,3-4H2,1-2H3;2-5H,1,15H2.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine?

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine has a molecular weight of 925.05 g/mol, XLogP of 12.23, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine is sourced from PubChem (CID 161308149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).