[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate

C23H12F3NO5S — CID 2923248

IUPAC[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate
SMILESCc1c(OC(=O)c2ccco2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc12
InChIInChI=1S/C23H12F3NO5S/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/h2-10H,1H3
InChIKeySHOXNPQIKVIVDL-UHFFFAOYSA-N
MW471.41 g/mol
LogP6.21
Rot. Bonds3

About [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate

[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate (PubChem CID 2923248) has the molecular formula C23H12F3NO5S and a molecular weight of 471.41 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate
PubChem CID2923248
Molecular FormulaC23H12F3NO5S
Molecular Weight471.41 g/mol
Exact Mass471.04
IUPAC Name[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate
SMILESCc1c(OC(=O)c2ccco2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc12
InChIInChI=1S/C23H12F3NO5S/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/h2-10H,1H3
InChIKeySHOXNPQIKVIVDL-UHFFFAOYSA-N
XLogP6.21
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449425
3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one
CID 2129846
(4-ethyl-8-methyl-2-oxochromen-7-yl) furan-2-carboxylate
CID 905836
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) furan-2-carboxylate
CID 705656
8-methyl-3-(2-methylphenyl)-7-phenylmethoxy-2-(trifluoromethyl)chromen-4-one
CID 2064053
7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
CID 1330568
ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate
CID 23973603
3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate
CID 1425207
N-[4-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 960347
3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate
CID 1426994
8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one
CID 136912374
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 23917576

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?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate (CID 2923248) is [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate is Cc1c(OC(=O)c2ccco2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc12.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate?
The InChIKey is SHOXNPQIKVIVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F3NO5S/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/h2-10H,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?
[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate has a molecular weight of 471.41 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 2923248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).