3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one

C26H22N2O2S — CID 54583338

IUPAC3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one
SMILESCCN(CC)c1ccc(-c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)cc1
InChIInChI=1S/C26H22N2O2S/c1-3-28(4-2)20-13-11-17(12-14-20)18-9-10-19-15-21(26(29)30-23(19)16-18)25-27-22-7-5-6-8-24(22)31-25/h5-16H,3-4H2,1-2H3
InChIKeyQRJIKSVOOMDBDK-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.58
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one (PubChem CID 54583338) has the molecular formula C26H22N2O2S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one
PubChem CID54583338
Molecular FormulaC26H22N2O2S
Molecular Weight426.54 g/mol
Exact Mass426.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one
SMILESCCN(CC)c1ccc(-c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)cc1
InChIInChI=1S/C26H22N2O2S/c1-3-28(4-2)20-13-11-17(12-14-20)18-9-10-19-15-21(26(29)30-23(19)16-18)25-27-22-7-5-6-8-24(22)31-25/h5-16H,3-4H2,1-2H3
InChIKeyQRJIKSVOOMDBDK-UHFFFAOYSA-N
XLogP6.58
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.58
H-Bond Donors ≤ 50
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 3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one (CID 54583338) is 3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one is CCN(CC)c1ccc(-c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one?
The InChIKey is QRJIKSVOOMDBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2S/c1-3-28(4-2)20-13-11-17(12-14-20)18-9-10-19-15-21(26(29)30-23(19)16-18)25-27-22-7-5-6-8-24(22)31-25/h5-16H,3-4H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one has a molecular weight of 426.54 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one is sourced from PubChem (CID 54583338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).