(3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C31H24N2O4S — CID 139202188

IUPAC(3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(O)c(-c3nc4ccccc4s3)cc1[C@]21OC(=O)c2ccccc21
InChIInChI=1S/C31H24N2O4S/c1-3-33(4-2)18-13-14-22-26(15-18)36-27-17-25(34)20(29-32-24-11-7-8-12-28(24)38-29)16-23(27)31(22)21-10-6-5-9-19(21)30(35)37-31/h5-17,34H,3-4H2,1-2H3/t31-/m1/s1
InChIKeyWWHFKQFPKQKUTK-WJOKGBTCSA-N
MW520.61 g/mol
LogP7.08
Rot. Bonds4

About (3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

(3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139202188) has the molecular formula C31H24N2O4S and a molecular weight of 520.61 g/mol. Its IUPAC name is (3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name(3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139202188
Molecular FormulaC31H24N2O4S
Molecular Weight520.61 g/mol
Exact Mass520.15
IUPAC Name(3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(O)c(-c3nc4ccccc4s3)cc1[C@]21OC(=O)c2ccccc21
InChIInChI=1S/C31H24N2O4S/c1-3-33(4-2)18-13-14-22-26(15-18)36-27-17-25(34)20(29-32-24-11-7-8-12-28(24)38-29)16-23(27)31(22)21-10-6-5-9-19(21)30(35)37-31/h5-17,34H,3-4H2,1-2H3/t31-/m1/s1
InChIKeyWWHFKQFPKQKUTK-WJOKGBTCSA-N
XLogP7.08
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of (3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139202188) is (3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for (3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for (3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(O)c(-c3nc4ccccc4s3)cc1[C@]21OC(=O)c2ccccc21.
What is the InChIKey of (3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is WWHFKQFPKQKUTK-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H24N2O4S/c1-3-33(4-2)18-13-14-22-26(15-18)36-27-17-25(34)20(29-32-24-11-7-8-12-28(24)38-29)16-23(27)31(22)21-10-6-5-9-19(21)30(35)37-31/h5-17,34H,3-4H2,1-2H3/t31-/m1/s1.
What are the key properties of (3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
(3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 520.61 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-(1,3-benzothiazol-2-yl)-6'-(diethylamino)-3'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139202188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).