(3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

C19H20N2O5S — CID 6557426

IUPAC(3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCOc1cccc(Nc2nc([C@@]3(C)C[C@]4(C[C@@H](C)OC4=O)C(=O)O3)cs2)c1
InChIInChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-5-4-6-13(7-12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21)/t11-,18-,19+/m1/s1
InChIKeyLAQJNCRUNZPDBE-ZBJVWZGCSA-N
MW388.45 g/mol
LogP3.38
Rot. Bonds4

About (3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

(3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 6557426) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID6557426
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCOc1cccc(Nc2nc([C@@]3(C)C[C@]4(C[C@@H](C)OC4=O)C(=O)O3)cs2)c1
InChIInChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-5-4-6-13(7-12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21)/t11-,18-,19+/m1/s1
InChIKeyLAQJNCRUNZPDBE-ZBJVWZGCSA-N
XLogP3.38
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 6557426) is (3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is COc1cccc(Nc2nc([C@@]3(C)C[C@]4(C[C@@H](C)OC4=O)C(=O)O3)cs2)c1.
What is the InChIKey of (3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is LAQJNCRUNZPDBE-ZBJVWZGCSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-5-4-6-13(7-12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21)/t11-,18-,19+/m1/s1.
What are the key properties of (3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 388.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R)-3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 6557426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).