2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

C41H38N4O3S — CID 137247263

IUPAC2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C41H38N4O3S/c1-5-43(6-2)26-18-21-32-36(24-26)48-37-25-27(44(7-3)8-4)19-22-33(37)41(32)31-14-10-9-13-29(31)40(47)45(41)28-17-20-30(35(46)23-28)39-42-34-15-11-12-16-38(34)49-39/h9-25,46H,5-8H2,1-4H3
InChIKeyJIMHFSJUACVJCU-UHFFFAOYSA-N
MW666.85 g/mol
LogP9.42
Rot. Bonds8

About 2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 137247263) has the molecular formula C41H38N4O3S and a molecular weight of 666.85 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID137247263
Molecular FormulaC41H38N4O3S
Molecular Weight666.85 g/mol
Exact Mass666.27
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C41H38N4O3S/c1-5-43(6-2)26-18-21-32-36(24-26)48-37-25-27(44(7-3)8-4)19-22-33(37)41(32)31-14-10-9-13-29(31)40(47)45(41)28-17-20-30(35(46)23-28)39-42-34-15-11-12-16-38(34)49-39/h9-25,46H,5-8H2,1-4H3
InChIKeyJIMHFSJUACVJCU-UHFFFAOYSA-N
XLogP9.42
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 137247263) is 2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(-c2nc3ccccc3s2)c(O)c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is JIMHFSJUACVJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O3S/c1-5-43(6-2)26-18-21-32-36(24-26)48-37-25-27(44(7-3)8-4)19-22-33(37)41(32)31-14-10-9-13-29(31)40(47)45(41)28-17-20-30(35(46)23-28)39-42-34-15-11-12-16-38(34)49-39/h9-25,46H,5-8H2,1-4H3.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 666.85 g/mol, XLogP of 9.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 137247263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).