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

C18H18N2O4S — CID 100857433

IUPAC(3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1
InChIInChI=1S/C18H18N2O4S/c1-11-8-18(14(21)23-11)10-17(2,24-15(18)22)13-9-25-16(20-13)19-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,19,20)/t11-,17-,18-/m1/s1
InChIKeyLGHIHNIEVUNTGX-HWOJHCLVSA-N
MW358.42 g/mol
LogP3.37
Rot. Bonds3

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

(3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 100857433) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID100857433
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1
InChIInChI=1S/C18H18N2O4S/c1-11-8-18(14(21)23-11)10-17(2,24-15(18)22)13-9-25-16(20-13)19-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,19,20)/t11-,17-,18-/m1/s1
InChIKeyLGHIHNIEVUNTGX-HWOJHCLVSA-N
XLogP3.37
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 100857433) is (3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is C[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1.
What is the InChIKey of (3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is LGHIHNIEVUNTGX-HWOJHCLVSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11-8-18(14(21)23-11)10-17(2,24-15(18)22)13-9-25-16(20-13)19-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,19,20)/t11-,17-,18-/m1/s1.
What are the key properties of (3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 358.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R)-3-(2-anilino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 100857433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).