3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C19H12F3NO3S — CID 5449425

IUPAC3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2cc1O
InChIInChI=1S/C19H12F3NO3S/c1-2-9-7-10-13(8-12(9)24)26-17(19(20,21)22)15(16(10)25)18-23-11-5-3-4-6-14(11)27-18/h3-8,24H,2H2,1H3
InChIKeyMFHMVRSXKGLIJH-UHFFFAOYSA-N
MW391.37 g/mol
LogP5.36
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 5449425) has the molecular formula C19H12F3NO3S and a molecular weight of 391.37 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID5449425
Molecular FormulaC19H12F3NO3S
Molecular Weight391.37 g/mol
Exact Mass391.05
IUPAC Name3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2cc1O
InChIInChI=1S/C19H12F3NO3S/c1-2-9-7-10-13(8-12(9)24)26-17(19(20,21)22)15(16(10)25)18-23-11-5-3-4-6-14(11)27-18/h3-8,24H,2H2,1H3
InChIKeyMFHMVRSXKGLIJH-UHFFFAOYSA-N
XLogP5.36
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.37
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one
CID 2129846
[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate
CID 2923248
methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate
CID 986568
7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)chromen-4-one
CID 5418018
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571
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
3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one
CID 23775491
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one
CID 135294150
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 23889608
ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate
CID 23973603
3-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 86714338

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 5449425) is 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2cc1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is MFHMVRSXKGLIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO3S/c1-2-9-7-10-13(8-12(9)24)26-17(19(20,21)22)15(16(10)25)18-23-11-5-3-4-6-14(11)27-18/h3-8,24H,2H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 391.37 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5449425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).