3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one

C23H24N2O3S — CID 1379434

IUPAC3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN(CC)CC)c1O
InChIInChI=1S/C23H24N2O3S/c1-4-14-11-15-21(27)17(23-24-18-9-7-8-10-19(18)29-23)13-28-22(15)16(20(14)26)12-25(5-2)6-3/h7-11,13,26H,4-6,12H2,1-3H3
InChIKeyWPKYIRQWHZSCGE-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.18
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one

3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one (PubChem CID 1379434) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one
PubChem CID1379434
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN(CC)CC)c1O
InChIInChI=1S/C23H24N2O3S/c1-4-14-11-15-21(27)17(23-24-18-9-7-8-10-19(18)29-23)13-28-22(15)16(20(14)26)12-25(5-2)6-3/h7-11,13,26H,4-6,12H2,1-3H3
InChIKeyWPKYIRQWHZSCGE-UHFFFAOYSA-N
XLogP5.18
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one (CID 1379434) is 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN(CC)CC)c1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one?
The InChIKey is WPKYIRQWHZSCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-4-14-11-15-21(27)17(23-24-18-9-7-8-10-19(18)29-23)13-28-22(15)16(20(14)26)12-25(5-2)6-3/h7-11,13,26H,4-6,12H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one?
3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one has a molecular weight of 408.52 g/mol, XLogP of 5.18, 6 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-(diethylaminomethyl)-6-ethyl-7-hydroxychromen-4-one is sourced from PubChem (CID 1379434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).