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

C41H33F3N2O2S — CID 58927024

IUPAC3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2c(C(F)(F)F)c1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1
InChIInChI=1S/C41H33F3N2O2S/c42-41(43,44)37-33-20-18-31(46(24-26-10-4-1-5-11-26)25-27-12-6-2-7-13-27)23-35(33)48-40(47)36(37)39-45-34-21-17-30-22-29(28-14-8-3-9-15-28)16-19-32(30)38(34)49-39/h1-2,4-7,10-13,16-23,28H,3,8-9,14-15,24-25H2
InChIKeySTSHHOHPNMJWQW-UHFFFAOYSA-N
MW674.79 g/mol
LogP11.50
Rot. Bonds7

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

3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one (PubChem CID 58927024) has the molecular formula C41H33F3N2O2S and a molecular weight of 674.79 g/mol. Its IUPAC name is 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
PubChem CID58927024
Molecular FormulaC41H33F3N2O2S
Molecular Weight674.79 g/mol
Exact Mass674.22
IUPAC Name3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2c(C(F)(F)F)c1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1
InChIInChI=1S/C41H33F3N2O2S/c42-41(43,44)37-33-20-18-31(46(24-26-10-4-1-5-11-26)25-27-12-6-2-7-13-27)23-35(33)48-40(47)36(37)39-45-34-21-17-30-22-29(28-14-8-3-9-15-28)16-19-32(30)38(34)49-39/h1-2,4-7,10-13,16-23,28H,3,8-9,14-15,24-25H2
InChIKeySTSHHOHPNMJWQW-UHFFFAOYSA-N
XLogP11.50
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one (CID 58927024) is 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one is O=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2c(C(F)(F)F)c1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1.
What is the InChIKey of 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?
The InChIKey is STSHHOHPNMJWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33F3N2O2S/c42-41(43,44)37-33-20-18-31(46(24-26-10-4-1-5-11-26)25-27-12-6-2-7-13-27)23-35(33)48-40(47)36(37)39-45-34-21-17-30-22-29(28-14-8-3-9-15-28)16-19-32(30)38(34)49-39/h1-2,4-7,10-13,16-23,28H,3,8-9,14-15,24-25H2.
What are the key properties of 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?
3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 674.79 g/mol, XLogP of 11.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 58927024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).