[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one)

C119H84F3NO28S — CID 159970634

IUPAC[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one)
SMILESCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1.COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1.Cc1c(OC(=O)c2ccco2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc12.Cc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1.Cc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1.Cc1ccc(-c2coc3cc(O)ccc3c2=O)cc1.Cc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
InChIInChI=1S/C23H12F3NO5S.C16H12O5.3C16H12O4.2C16H12O3/c1-11-14(31-22(29)15-6-4-10-30-15)9-8-12-18(28)17(20(23(24,25)26)32-19(11)12)21-27-13-5-2-3-7-16(13)33-21;1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19;1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18;2*1-9-2-4-10(5-3-9)12-8-20-14-7-11(17)6-13(18)15(14)16(12)19;2*1-10-2-4-11(5-3-10)14-9-19-15-8-12(17)6-7-13(15)16(14)18/h2-10H,1H3;2-8,17-18H,1H3;2-9,17H,1H3;2*2-8,17-18H,1H3;2*2-9,17H,1H3
InChIKeyOEMQWLHXQNPQGL-UHFFFAOYSA-N
MW2065.02 g/mol
LogP25.57
Rot. Bonds11

About [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one)

[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one) (PubChem CID 159970634) has the molecular formula C119H84F3NO28S and a molecular weight of 2065.02 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one).

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one)
PubChem CID159970634
Molecular FormulaC119H84F3NO28S
Molecular Weight2065.02 g/mol
Exact Mass2063.49
IUPAC Name[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one)
SMILESCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1.COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1.Cc1c(OC(=O)c2ccco2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc12.Cc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1.Cc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1.Cc1ccc(-c2coc3cc(O)ccc3c2=O)cc1.Cc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
InChIInChI=1S/C23H12F3NO5S.C16H12O5.3C16H12O4.2C16H12O3/c1-11-14(31-22(29)15-6-4-10-30-15)9-8-12-18(28)17(20(23(24,25)26)32-19(11)12)21-27-13-5-2-3-7-16(13)33-21;1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19;1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18;2*1-9-2-4-10(5-3-9)12-8-20-14-7-11(17)6-13(18)15(14)16(12)19;2*1-10-2-4-11(5-3-10)14-9-19-15-8-12(17)6-7-13(15)16(14)18/h2-10H,1H3;2-8,17-18H,1H3;2-9,17H,1H3;2*2-8,17-18H,1H3;2*2-9,17H,1H3
InChIKeyOEMQWLHXQNPQGL-UHFFFAOYSA-N
XLogP25.57
TPSA464.33 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds11
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002065.02
LogP ≤ 525.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one) with MolForge

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Related Compounds

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ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-oxo-4H-chromene-2-carboxylate
CID 2919666
[4-(2-Benzothiazol-2-yl-acetyl)-2-ethyl-5-hydroxy-phenoxy]-acetic acid
CID 3274823
3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxo-4H-chromen-7-yl acetate
CID 980797
3-(1,3-benzothiazol-2-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)-4H-chromen-4-one
CID 5291035
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one
CID 5449425
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one
CID 5291034
2-O-[3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxochromen-7-yl] 1-O-ethyl oxalate;oxalic acid
CID 49859942
3-(1,3-Benzothiazol-2-yl)-7-hydroxy-8-methylchromen-4-one
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3-(benzo[d]thiazol-2-yl)-2-oxo-2H-chromen-7-yl furan-2-carboxylate
CID 1285268
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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one)?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one) (CID 159970634) is [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one).
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one)?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one) is COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1.COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1.Cc1c(OC(=O)c2ccco2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc12.Cc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1.Cc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1.Cc1ccc(-c2coc3cc(O)ccc3c2=O)cc1.Cc1ccc(-c2coc3cc(O)ccc3c2=O)cc1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one)?
The InChIKey is OEMQWLHXQNPQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F3NO5S.C16H12O5.3C16H12O4.2C16H12O3/c1-11-14(31-22(29)15-6-4-10-30-15)9-8-12-18(28)17(20(23(24,25)26)32-19(11)12)21-27-13-5-2-3-7-16(13)33-21;1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19;1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18;2*1-9-2-4-10(5-3-9)12-8-20-14-7-11(17)6-13(18)15(14)16(12)19;2*1-10-2-4-11(5-3-10)14-9-19-15-8-12(17)6-7-13(15)16(14)18/h2-10H,1H3;2-8,17-18H,1H3;2-9,17H,1H3;2*2-8,17-18H,1H3;2*2-9,17H,1H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one)?
[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one) has a molecular weight of 2065.02 g/mol, XLogP of 25.57, 11 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(5,7-dihydroxy-3-(4-methylphenyl)chromen-4-one);7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;bis(7-hydroxy-3-(4-methylphenyl)chromen-4-one) is sourced from PubChem (CID 159970634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).