7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one

C20H20N2O2S — CID 23526228

IUPAC7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C3Nc4ccccc4S3)c(=O)oc2c1
InChIInChI=1S/C20H20N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12,19,21H,3-4H2,1-2H3
InChIKeyLSTGCKPVZRBVQU-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.86
Rot. Bonds4

About 7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one

7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one (PubChem CID 23526228) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one
PubChem CID23526228
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C3Nc4ccccc4S3)c(=O)oc2c1
InChIInChI=1S/C20H20N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12,19,21H,3-4H2,1-2H3
InChIKeyLSTGCKPVZRBVQU-UHFFFAOYSA-N
XLogP4.86
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
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 7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one (CID 23526228) is 7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one is CCN(CC)c1ccc2cc(C3Nc4ccccc4S3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one?
The InChIKey is LSTGCKPVZRBVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12,19,21H,3-4H2,1-2H3.
What are the key properties of 7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one?
7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one has a molecular weight of 352.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-(2,3-dihydro-1,3-benzothiazol-2-yl)chromen-2-one is sourced from PubChem (CID 23526228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).