3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one

C23H22N2O4S — CID 1113697

IUPAC3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCOCC2)c1O
InChIInChI=1S/C23H22N2O4S/c1-2-14-11-15-21(27)17(23-24-18-5-3-4-6-19(18)30-23)13-29-22(15)16(20(14)26)12-25-7-9-28-10-8-25/h3-6,11,13,26H,2,7-10,12H2,1H3
InChIKeyBMMGUQIYTKVFJE-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.17
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one (PubChem CID 1113697) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
PubChem CID1113697
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCOCC2)c1O
InChIInChI=1S/C23H22N2O4S/c1-2-14-11-15-21(27)17(23-24-18-5-3-4-6-19(18)30-23)13-29-22(15)16(20(14)26)12-25-7-9-28-10-8-25/h3-6,11,13,26H,2,7-10,12H2,1H3
InChIKeyBMMGUQIYTKVFJE-UHFFFAOYSA-N
XLogP4.17
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one (CID 1113697) is 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCOCC2)c1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
The InChIKey is BMMGUQIYTKVFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-2-14-11-15-21(27)17(23-24-18-5-3-4-6-19(18)30-23)13-29-22(15)16(20(14)26)12-25-7-9-28-10-8-25/h3-6,11,13,26H,2,7-10,12H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one has a molecular weight of 422.51 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one is sourced from PubChem (CID 1113697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).