(3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one

C11H11N3O2S — CID 136900618

IUPAC(3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one
SMILESCOc1ccc([C@H]2NN=C3NC(=O)S[C@@H]32)cc1
InChIInChI=1S/C11H11N3O2S/c1-16-7-4-2-6(3-5-7)8-9-10(14-13-8)12-11(15)17-9/h2-5,8-9,13H,1H3,(H,12,14,15)/t8-,9-/m1/s1
InChIKeyNQVPTRDENBMXIQ-RKDXNWHRSA-N
MW249.30 g/mol
LogP1.48
Rot. Bonds2

About (3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one

(3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one (PubChem CID 136900618) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is (3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one.

Molecular Properties

Compound Name(3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one
PubChem CID136900618
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name(3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one
SMILESCOc1ccc([C@H]2NN=C3NC(=O)S[C@@H]32)cc1
InChIInChI=1S/C11H11N3O2S/c1-16-7-4-2-6(3-5-7)8-9-10(14-13-8)12-11(15)17-9/h2-5,8-9,13H,1H3,(H,12,14,15)/t8-,9-/m1/s1
InChIKeyNQVPTRDENBMXIQ-RKDXNWHRSA-N
XLogP1.48
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid
CID 18961071
3-amino-4-(4-methoxyphenyl)azetidin-2-one
CID 82402822
(3S,4S)-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
CID 11171849
(2R,3R)-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1H-pyridin-6-one
CID 10330960
5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione
CID 2863954
(1E,7E)-5,12-bis(4-methoxyphenyl)-6,7,13,14-tetramethyl-1,2,4,8,9,11-hexazacyclotetradeca-7,14-diene-3,10-dione
CID 177442101
3-(4-methoxyphenyl)-6,6-dimethyl-3,3a,4,7-tetrahydro-2H-pyrano[4,3-c]pyrazole
CID 4713769
2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 2870060
4-amino-5-(4-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 154983197
(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one
CID 40806325
(2S,3S)-3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70481959
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234

Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one?
The IUPAC name of (3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one (CID 136900618) is (3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one.
What is the SMILES notation for (3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one?
The canonical SMILES for (3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one is COc1ccc([C@H]2NN=C3NC(=O)S[C@@H]32)cc1.
What is the InChIKey of (3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one?
The InChIKey is NQVPTRDENBMXIQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-16-7-4-2-6(3-5-7)8-9-10(14-13-8)12-11(15)17-9/h2-5,8-9,13H,1H3,(H,12,14,15)/t8-,9-/m1/s1.
What are the key properties of (3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one?
(3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one has a molecular weight of 249.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-3-(4-methoxyphenyl)-2,3,3a,6-tetrahydropyrazolo[3,4-d][1,3]thiazol-5-one is sourced from PubChem (CID 136900618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).