3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one

C19H15FN2O2S — CID 86599844

IUPAC3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one
SMILESCN(CCF)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C19H15FN2O2S/c1-22(9-8-20)13-7-6-12-10-14(19(23)24-16(12)11-13)18-21-15-4-2-3-5-17(15)25-18/h2-7,10-11H,8-9H2,1H3
InChIKeyQCBSZFPJLKZCEG-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.48
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one (PubChem CID 86599844) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one
PubChem CID86599844
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one
SMILESCN(CCF)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C19H15FN2O2S/c1-22(9-8-20)13-7-6-12-10-14(19(23)24-16(12)11-13)18-21-15-4-2-3-5-17(15)25-18/h2-7,10-11H,8-9H2,1H3
InChIKeyQCBSZFPJLKZCEG-UHFFFAOYSA-N
XLogP4.48
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one (CID 86599844) is 3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one is CN(CCF)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one?
The InChIKey is QCBSZFPJLKZCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-22(9-8-20)13-7-6-12-10-14(19(23)24-16(12)11-13)18-21-15-4-2-3-5-17(15)25-18/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one has a molecular weight of 354.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[2-fluoroethyl(methyl)amino]chromen-2-one is sourced from PubChem (CID 86599844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).