[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium

C22H20F3N2O3S+ — CID 3674683

IUPAC[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c(C[NH+](C)C)c1O
InChIInChI=1S/C22H19F3N2O3S/c1-4-11-9-12-18(29)16(21-26-14-7-5-6-8-15(14)31-21)20(22(23,24)25)30-19(12)13(17(11)28)10-27(2)3/h5-9,28H,4,10H2,1-3H3/p+1
InChIKeyAMMYPDPRRHQRTJ-UHFFFAOYSA-O
MW449.47 g/mol
LogP4.00
Rot. Bonds4

About [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium

[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium (PubChem CID 3674683) has the molecular formula C22H20F3N2O3S+ and a molecular weight of 449.47 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium
PubChem CID3674683
Molecular FormulaC22H20F3N2O3S+
Molecular Weight449.47 g/mol
Exact Mass449.11
IUPAC Name[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c(C[NH+](C)C)c1O
InChIInChI=1S/C22H19F3N2O3S/c1-4-11-9-12-18(29)16(21-26-14-7-5-6-8-15(14)31-21)20(22(23,24)25)30-19(12)13(17(11)28)10-27(2)3/h5-9,28H,4,10H2,1-3H3/p+1
InChIKeyAMMYPDPRRHQRTJ-UHFFFAOYSA-O
XLogP4.00
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-((piperidin-1-yl)methyl)-4H-chromen-4-one
CID 1286902
2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methyl-1-piperidinyl)methyl]-4H-chromen-4-one
CID 5737438
2-amino-3-(benzo[d]thiazol-2-yl)-8-((3,3-dimethylpiperidin-1-yl)methyl)-7-hydroxy-4H-chromen-4-one
CID 5912550
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,4-dimethoxybenzamide
CID 4136782
[3-(1,3-Benzothiazol-2-yl)-4-oxochromen-7-yl] acetate
CID 679717
2-amino-8-(azepan-1-ylmethyl)-3-(benzo[d]thiazol-2-yl)-7-hydroxy-4H-chromen-4-one
CID 5925913
2-[[2-(Piperidin-1-ylmethyl)-1-benzofuran-6-yl]oxy]-1,3-benzothiazole
CID 59577373
2-methoxy-3-methyl-N-[2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-pentan-2-yloxybenzamide
CID 141483825
N-[2-[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
CID 141483828
N-[2-[2-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
CID 141483851
N-[2-[2-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-methoxy-3-methyl-4-pentan-2-yloxybenzamide
CID 141483856
2-[[3-(1,3-Benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromen-2-yl]methoxy]acetic acid
CID 5506031

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium (CID 3674683) is [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium is CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c(C[NH+](C)C)c1O.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium?
The InChIKey is AMMYPDPRRHQRTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19F3N2O3S/c1-4-11-9-12-18(29)16(21-26-14-7-5-6-8-15(14)31-21)20(22(23,24)25)30-19(12)13(17(11)28)10-27(2)3/h5-9,28H,4,10H2,1-3H3/p+1.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium?
[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium has a molecular weight of 449.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 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-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium is sourced from PubChem (CID 3674683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).