2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

C42H39N5O3S — CID 139198934

IUPAC2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/c1cccc(-c2nc3ccccc3s2)c1O
InChIInChI=1S/C42H39N5O3S/c1-5-45(6-2)28-20-22-33-36(24-28)50-37-25-29(46(7-3)8-4)21-23-34(37)42(33)32-17-10-9-15-30(32)41(49)47(42)43-26-27-14-13-16-31(39(27)48)40-44-35-18-11-12-19-38(35)51-40/h9-26,48H,5-8H2,1-4H3/b43-26+
InChIKeyLYOQFXNKOJWNSG-BCBUBDITSA-N
MW693.87 g/mol
LogP9.25
Rot. Bonds9

About 2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 139198934) has the molecular formula C42H39N5O3S and a molecular weight of 693.87 g/mol. Its IUPAC name is 2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID139198934
Molecular FormulaC42H39N5O3S
Molecular Weight693.87 g/mol
Exact Mass693.28
IUPAC Name2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/c1cccc(-c2nc3ccccc3s2)c1O
InChIInChI=1S/C42H39N5O3S/c1-5-45(6-2)28-20-22-33-36(24-28)50-37-25-29(46(7-3)8-4)21-23-34(37)42(33)32-17-10-9-15-30(32)41(49)47(42)43-26-27-14-13-16-31(39(27)48)40-44-35-18-11-12-19-38(35)51-40/h9-26,48H,5-8H2,1-4H3/b43-26+
InChIKeyLYOQFXNKOJWNSG-BCBUBDITSA-N
XLogP9.25
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 139198934) is 2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/c1cccc(-c2nc3ccccc3s2)c1O.
What is the InChIKey of 2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is LYOQFXNKOJWNSG-BCBUBDITSA-N. The full InChI is InChI=1S/C42H39N5O3S/c1-5-45(6-2)28-20-22-33-36(24-28)50-37-25-29(46(7-3)8-4)21-23-34(37)42(33)32-17-10-9-15-30(32)41(49)47(42)43-26-27-14-13-16-31(39(27)48)40-44-35-18-11-12-19-38(35)51-40/h9-26,48H,5-8H2,1-4H3/b43-26+.
What are the key properties of 2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 693.87 g/mol, XLogP of 9.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 139198934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).