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

C21H20N2O3S — CID 135422722

IUPAC3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-7-hydroxychromen-2-one
SMILESCCN(CC)Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12
InChIInChI=1S/C21H20N2O3S/c1-3-23(4-2)12-15-17(24)10-9-13-11-14(21(25)26-19(13)15)20-22-16-7-5-6-8-18(16)27-20/h5-11,24H,3-4,12H2,1-2H3
InChIKeyGFQUYBNUNMCHCH-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.62
Rot. Bonds5

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

3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-7-hydroxychromen-2-one (PubChem CID 135422722) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-7-hydroxychromen-2-one
PubChem CID135422722
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-7-hydroxychromen-2-one
SMILESCCN(CC)Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12
InChIInChI=1S/C21H20N2O3S/c1-3-23(4-2)12-15-17(24)10-9-13-11-14(21(25)26-19(13)15)20-22-16-7-5-6-8-18(16)27-20/h5-11,24H,3-4,12H2,1-2H3
InChIKeyGFQUYBNUNMCHCH-UHFFFAOYSA-N
XLogP4.62
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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)-8-(diethylaminomethyl)-7-hydroxychromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-7-hydroxychromen-2-one (CID 135422722) is 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-7-hydroxychromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-7-hydroxychromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-7-hydroxychromen-2-one is CCN(CC)Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-7-hydroxychromen-2-one?
The InChIKey is GFQUYBNUNMCHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-3-23(4-2)12-15-17(24)10-9-13-11-14(21(25)26-19(13)15)20-22-16-7-5-6-8-18(16)27-20/h5-11,24H,3-4,12H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-7-hydroxychromen-2-one?
3-(1,3-benzothiazol-2-yl)-8-(diethylaminomethyl)-7-hydroxychromen-2-one has a molecular weight of 380.47 g/mol, XLogP of 4.62, 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-(diethylaminomethyl)-7-hydroxychromen-2-one is sourced from PubChem (CID 135422722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).