3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one

C24H15N3O4S — CID 172929280

IUPAC3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
SMILESO=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1/N=C/c1nccs1
InChIInChI=1S/C24H15N3O4S/c28-14-5-7-18-20(11-14)31-21-12-15(29)6-8-19(21)24(18)17-4-2-1-3-16(17)23(30)27(24)26-13-22-25-9-10-32-22/h1-13,28-29H/b26-13+
InChIKeyONDVRAQRHXYYQP-LGJNPRDNSA-N
MW441.47 g/mol
LogP4.44
Rot. Bonds2

About 3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one

3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 172929280) has the molecular formula C24H15N3O4S and a molecular weight of 441.47 g/mol. Its IUPAC name is 3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID172929280
Molecular FormulaC24H15N3O4S
Molecular Weight441.47 g/mol
Exact Mass441.08
IUPAC Name3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
SMILESO=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1/N=C/c1nccs1
InChIInChI=1S/C24H15N3O4S/c28-14-5-7-18-20(11-14)31-21-12-15(29)6-8-19(21)24(18)17-4-2-1-3-16(17)23(30)27(24)26-13-22-25-9-10-32-22/h1-13,28-29H/b26-13+
InChIKeyONDVRAQRHXYYQP-LGJNPRDNSA-N
XLogP4.44
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane
CID 159045436
3',6'-dihydroxy-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 135637383
3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 91668210
2-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 172953338
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 154592093
3',6'-bis(diethylamino)-2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 139078956
3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177476905
2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 44723599
3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one
CID 155404558
2-[(E)-[4-(N-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenyl]anilino)phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 177428421
2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid
CID 11825647
3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 146168928

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one (CID 172929280) is 3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one is O=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1/N=C/c1nccs1.
What is the InChIKey of 3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is ONDVRAQRHXYYQP-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H15N3O4S/c28-14-5-7-18-20(11-14)31-21-12-15(29)6-8-19(21)24(18)17-4-2-1-3-16(17)23(30)27(24)26-13-22-25-9-10-32-22/h1-13,28-29H/b26-13+.
What are the key properties of 3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 441.47 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 172929280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).