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

C21H18N2O4S — CID 5429368

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
SMILESO=c1c(-c2nc3ccccc3s2)coc2c(CN3CCOCC3)c(O)ccc12
InChIInChI=1S/C21H18N2O4S/c24-17-6-5-13-19(25)15(21-22-16-3-1-2-4-18(16)28-21)12-27-20(13)14(17)11-23-7-9-26-10-8-23/h1-6,12,24H,7-11H2
InChIKeyPAYYMNNDABOJJL-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.61
Rot. Bonds3

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

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one (PubChem CID 5429368) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
PubChem CID5429368
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
SMILESO=c1c(-c2nc3ccccc3s2)coc2c(CN3CCOCC3)c(O)ccc12
InChIInChI=1S/C21H18N2O4S/c24-17-6-5-13-19(25)15(21-22-16-3-1-2-4-18(16)28-21)12-27-20(13)14(17)11-23-7-9-26-10-8-23/h1-6,12,24H,7-11H2
InChIKeyPAYYMNNDABOJJL-UHFFFAOYSA-N
XLogP3.61
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.61
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)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one (CID 5429368) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one is O=c1c(-c2nc3ccccc3s2)coc2c(CN3CCOCC3)c(O)ccc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
The InChIKey is PAYYMNNDABOJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-17-6-5-13-19(25)15(21-22-16-3-1-2-4-18(16)28-21)12-27-20(13)14(17)11-23-7-9-26-10-8-23/h1-6,12,24H,7-11H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one has a molecular weight of 394.45 g/mol, XLogP of 3.61, 3 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)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one is sourced from PubChem (CID 5429368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).