(4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene]

C24H23N3O2S — CID 151463693

IUPAC(4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene]
SMILESCC(C)(C)COc1ccc2c(c1)[C@]1(CSC=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C24H23N3O2S/c1-23(2,3)12-28-18-5-7-22-20(9-18)24(13-30-15-27-24)19-8-16(4-6-21(19)29-22)17-10-25-14-26-11-17/h4-11,14-15H,12-13H2,1-3H3/t24-/m0/s1
InChIKeyPIZUZVJOAYUIRW-DEOSSOPVSA-N
MW417.53 g/mol
LogP5.69
Rot. Bonds3

About (4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene]

(4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene] (PubChem CID 151463693) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene].

Molecular Properties

Compound Name(4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene]
PubChem CID151463693
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name(4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene]
SMILESCC(C)(C)COc1ccc2c(c1)[C@]1(CSC=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C24H23N3O2S/c1-23(2,3)12-28-18-5-7-22-20(9-18)24(13-30-15-27-24)19-8-16(4-6-21(19)29-22)17-10-25-14-26-11-17/h4-11,14-15H,12-13H2,1-3H3/t24-/m0/s1
InChIKeyPIZUZVJOAYUIRW-DEOSSOPVSA-N
XLogP5.69
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine
CID 67383228
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466307
7-(2,2-dimethylpropoxy)-5-methyl-3-pyridin-3-ylchromeno[2,3-c]pyridin-5-ol
CID 67241285
1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol;(4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine
CID 162008967
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67242239
(4S)-2'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 58466214
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483
1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one
CID 141263218
(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67242781
(4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile
CID 58466146
(6S)-3'-(2,2-dimethylpropoxy)-7'-(5-fluoro-3-pyridinyl)spiro[2,3-dihydro-1,4-oxazine-6,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67382700

Frequently Asked Questions

What is the IUPAC name of (4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene]?
The IUPAC name of (4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene] (CID 151463693) is (4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene].
What is the SMILES notation for (4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene]?
The canonical SMILES for (4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene] is CC(C)(C)COc1ccc2c(c1)[C@]1(CSC=N1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of (4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene]?
The InChIKey is PIZUZVJOAYUIRW-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-23(2,3)12-28-18-5-7-22-20(9-18)24(13-30-15-27-24)19-8-16(4-6-21(19)29-22)17-10-25-14-26-11-17/h4-11,14-15H,12-13H2,1-3H3/t24-/m0/s1.
What are the key properties of (4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene]?
(4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene] has a molecular weight of 417.53 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene] is sourced from PubChem (CID 151463693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).