7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one

C42H35F3N2O2S — CID 142275632

About 7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one

7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one (PubChem CID 142275632) has the molecular formula C42H35F3N2O2S and a molecular weight of 688.82 g/mol. Its IUPAC name is 7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

• Compound Name: 7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one
• PubChem CID: 142275632
• Molecular Formula: C42H35F3N2O2S
• Molecular Weight: 688.82 g/mol
• Exact Mass: 688.24
• IUPAC Name: 7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one
• SMILES: O=c1oc2cc(N(CCc3ccccc3)Cc3ccccc3)ccc2c(C(F)(F)F)c1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1
• InChI: InChI=1S/C42H35F3N2O2S/c43-42(44,45)38-34-20-18-32(47(26-28-12-6-2-7-13-28)23-22-27-10-4-1-5-11-27)25-36(34)49-41(48)37(38)40-46-35-21-17-31-24-30(29-14-8-3-9-15-29)16-19-33(31)39(35)50-40/h1-2,4-7,10-13,16-21,24-25,29H,3,8-9,14-15,22-23,26H2
• InChIKey: NTQLNFLLWPZSKA-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 46.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.82
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one?

The IUPAC name of 7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one (CID 142275632) is 7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one.

What is the SMILES notation for 7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one?

The canonical SMILES for 7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one is O=c1oc2cc(N(CCc3ccccc3)Cc3ccccc3)ccc2c(C(F)(F)F)c1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1.

What is the InChIKey of 7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one?

The InChIKey is NTQLNFLLWPZSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F3N2O2S/c43-42(44,45)38-34-20-18-32(47(26-28-12-6-2-7-13-28)23-22-27-10-4-1-5-11-27)25-36(34)49-41(48)37(38)40-46-35-21-17-31-24-30(29-14-8-3-9-15-29)16-19-33(31)39(35)50-40/h1-2,4-7,10-13,16-21,24-25,29H,3,8-9,14-15,22-23,26H2.

What are the key properties of 7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one?

7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 688.82 g/mol, XLogP of 11.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 142275632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).