3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one

C23H21F3N2O3S — CID 2129846

IUPAC3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one
SMILESCCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c(CN(C)C)c1O
InChIInChI=1S/C23H21F3N2O3S/c1-4-7-12-10-13-19(30)17(22-27-15-8-5-6-9-16(15)32-22)21(23(24,25)26)31-20(13)14(18(12)29)11-28(2)3/h5-6,8-10,29H,4,7,11H2,1-3H3
InChIKeyDBOIADXAJOEOPC-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.81
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one

3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one (PubChem CID 2129846) has the molecular formula C23H21F3N2O3S and a molecular weight of 462.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one
PubChem CID2129846
Molecular FormulaC23H21F3N2O3S
Molecular Weight462.49 g/mol
Exact Mass462.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one
SMILESCCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c(CN(C)C)c1O
InChIInChI=1S/C23H21F3N2O3S/c1-4-7-12-10-13-19(30)17(22-27-15-8-5-6-9-16(15)32-22)21(23(24,25)26)31-20(13)14(18(12)29)11-28(2)3/h5-6,8-10,29H,4,7,11H2,1-3H3
InChIKeyDBOIADXAJOEOPC-UHFFFAOYSA-N
XLogP5.81
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-(trifluoromethyl)chromen-4-one
CID 5449425
[3-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium
CID 1386514
[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] furan-2-carboxylate
CID 2923248
8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenylchromen-4-one
CID 3356015
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-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 23917576
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)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one
CID 23973608
8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one
CID 985362
8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 5450023
[3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate
CID 4533347
3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one
CID 23889604

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one (CID 2129846) is 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one is CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c(CN(C)C)c1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one?
The InChIKey is DBOIADXAJOEOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3S/c1-4-7-12-10-13-19(30)17(22-27-15-8-5-6-9-16(15)32-22)21(23(24,25)26)31-20(13)14(18(12)29)11-28(2)3/h5-6,8-10,29H,4,7,11H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one?
3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one has a molecular weight of 462.49 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 2129846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).