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

C19H20N2O5S — CID 7069634

IUPAC(3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCOc1ccccc1Nc1nc([C@]2(C)C[C@@]3(C[C@H](C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-6-4-5-7-13(12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21)/t11-,18-,19+/m0/s1
InChIKeyBPDVNLRXMMCAFG-KQPNJSLMSA-N
MW388.45 g/mol
LogP3.38
Rot. Bonds4

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

(3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 7069634) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID7069634
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCOc1ccccc1Nc1nc([C@]2(C)C[C@@]3(C[C@H](C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-6-4-5-7-13(12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21)/t11-,18-,19+/m0/s1
InChIKeyBPDVNLRXMMCAFG-KQPNJSLMSA-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'}

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

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Related Compounds

(3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 1002082
3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 15992198
(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
5-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-5-methyl-3-(2-methylpropyl)oxolan-2-one
CID 3800975
(3R,5R)-3,8,8-trimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 40637448
(3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 6581378
3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 2868971
ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
CID 2871820
ethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
CID 1097076
3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 3145187
(3S,5R,8R)-3-methyl-8-(2-methylpropoxymethyl)-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 7140392
3-butyl-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one
CID 2871819

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 7069634) is (3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is COc1ccccc1Nc1nc([C@]2(C)C[C@@]3(C[C@H](C)OC3=O)C(=O)O2)cs1.
What is the InChIKey of (3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is BPDVNLRXMMCAFG-KQPNJSLMSA-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)20-12-6-4-5-7-13(12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21)/t11-,18-,19+/m0/s1.
What are the key properties of (3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3S,5R,8S)-3-[2-(2-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 (3S,5R,8S)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 7069634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).