(4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one

C19H20N2O5S — CID 1422831

IUPAC(4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one
SMILESCC1(C)C[C@]2(CCO1)OC(=O)C[C@@H]2c1ncc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C19H20N2O5S/c1-18(2)11-19(7-8-25-18)14(9-16(22)26-19)17-20-10-15(27-17)12-3-5-13(6-4-12)21(23)24/h3-6,10,14H,7-9,11H2,1-2H3/t14-,19+/m1/s1
InChIKeyRAKYOWHHECUVPA-KUHUBIRLSA-N
MW388.45 g/mol
LogP4.08
Rot. Bonds3

About (4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one

(4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one (PubChem CID 1422831) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one
PubChem CID1422831
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one
SMILESCC1(C)C[C@]2(CCO1)OC(=O)C[C@@H]2c1ncc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C19H20N2O5S/c1-18(2)11-19(7-8-25-18)14(9-16(22)26-19)17-20-10-15(27-17)12-3-5-13(6-4-12)21(23)24/h3-6,10,14H,7-9,11H2,1-2H3/t14-,19+/m1/s1
InChIKeyRAKYOWHHECUVPA-KUHUBIRLSA-N
XLogP4.08
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one
CID 1422834
(4R,5S)-7,7-dimethyl-N-(4-nitrophenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
CID 7396088
2-ethyl-5-(4-nitrophenyl)-1,3-thiazole
CID 58780787
N'-acetyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetohydrazide
CID 66614022
tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate
CID 66614080
tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
CID 66610007
2-(2,6-dichlorophenyl)-5-(4-nitrophenyl)-1,3-thiazole
CID 21100331
N,N-dimethyl-N'-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]methanimidamide
CID 13443927
methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate
CID 141330792
N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
CID 113336591
5-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine
CID 13443925
7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one
CID 137352979

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one?
The IUPAC name of (4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one (CID 1422831) is (4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for (4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one is CC1(C)C[C@]2(CCO1)OC(=O)C[C@@H]2c1ncc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of (4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one?
The InChIKey is RAKYOWHHECUVPA-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-18(2)11-19(7-8-25-18)14(9-16(22)26-19)17-20-10-15(27-17)12-3-5-13(6-4-12)21(23)24/h3-6,10,14H,7-9,11H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of (4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one?
(4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one has a molecular weight of 388.45 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-7,7-dimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]-1,8-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 1422831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).