7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one

C21H17F3N2O2S — CID 155086972

IUPAC7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(C(F)(F)F)ccc4s3)c(=O)oc2c1
InChIInChI=1S/C21H17F3N2O2S/c1-3-26(4-2)14-7-5-12-9-15(20(27)28-17(12)11-14)19-25-16-10-13(21(22,23)24)6-8-18(16)29-19/h5-11H,3-4H2,1-2H3
InChIKeyVFLWZEQSPFXBCR-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.93
Rot. Bonds4

About 7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one

7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one (PubChem CID 155086972) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is 7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one
PubChem CID155086972
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC Name7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(C(F)(F)F)ccc4s3)c(=O)oc2c1
InChIInChI=1S/C21H17F3N2O2S/c1-3-26(4-2)14-7-5-12-9-15(20(27)28-17(12)11-14)19-25-16-10-13(21(22,23)24)6-8-18(16)29-19/h5-11H,3-4H2,1-2H3
InChIKeyVFLWZEQSPFXBCR-UHFFFAOYSA-N
XLogP5.93
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one (CID 155086972) is 7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one is CCN(CC)c1ccc2cc(-c3nc4cc(C(F)(F)F)ccc4s3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one?
The InChIKey is VFLWZEQSPFXBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c1-3-26(4-2)14-7-5-12-9-15(20(27)28-17(12)11-14)19-25-16-10-13(21(22,23)24)6-8-18(16)29-19/h5-11H,3-4H2,1-2H3.
What are the key properties of 7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one?
7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one has a molecular weight of 418.44 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromen-2-one is sourced from PubChem (CID 155086972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).