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

C20H22N2O5S — CID 1002082

IUPAC(3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCOc1ccccc1Nc1nc([C@]2(C)C[C@@]3(CC(C)(C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C20H22N2O5S/c1-18(2)10-20(15(23)26-18)11-19(3,27-16(20)24)14-9-28-17(22-14)21-12-7-5-6-8-13(12)25-4/h5-9H,10-11H2,1-4H3,(H,21,22)/t19-,20+/m0/s1
InChIKeyKYYVBBLTLAJUJO-VQTJNVASSA-N
MW402.47 g/mol
LogP3.77
Rot. Bonds4

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

(3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 1002082) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID1002082
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCOc1ccccc1Nc1nc([C@]2(C)C[C@@]3(CC(C)(C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C20H22N2O5S/c1-18(2)10-20(15(23)26-18)11-19(3,27-16(20)24)14-9-28-17(22-14)21-12-7-5-6-8-13(12)25-4/h5-9H,10-11H2,1-4H3,(H,21,22)/t19-,20+/m0/s1
InChIKeyKYYVBBLTLAJUJO-VQTJNVASSA-N
XLogP3.77
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.77
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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Related Compounds

(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,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
3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 15992198
5-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-5-methyl-3-(2-methylpropyl)oxolan-2-one
CID 3800975
(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
(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
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
N-(2-methoxyphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-amine
CID 2303545
4-(1-benzofuran-2-yl)-N-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 684498
6-methoxy-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 1253888
ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate
CID 1097109

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (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) is (3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is COc1ccccc1Nc1nc([C@]2(C)C[C@@]3(CC(C)(C)OC3=O)C(=O)O2)cs1.
What is the InChIKey of (3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is KYYVBBLTLAJUJO-VQTJNVASSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-18(2)10-20(15(23)26-18)11-19(3,27-16(20)24)14-9-28-17(22-14)21-12-7-5-6-8-13(12)25-4/h5-9H,10-11H2,1-4H3,(H,21,22)/t19-,20+/m0/s1.
What are the key properties of (3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 402.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 1002082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).