(3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide

C21H23N3O2S2 — CID 9211101

IUPAC(3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1ccc(-c2csc(/C=C/c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)n2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-14-4-6-17(7-5-14)20-12-27-21(22-20)9-8-19-15(2)23-24(16(19)3)18-10-11-28(25,26)13-18/h4-9,12,18H,10-11,13H2,1-3H3/b9-8+/t18-/m1/s1
InChIKeyPCYPUBUIPOIRKB-GFOMBABLSA-N
MW413.57 g/mol
LogP4.46
Rot. Bonds4

About (3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide

(3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 9211101) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is (3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID9211101
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name(3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1ccc(-c2csc(/C=C/c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)n2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-14-4-6-17(7-5-14)20-12-27-21(22-20)9-8-19-15(2)23-24(16(19)3)18-10-11-28(25,26)13-18/h4-9,12,18H,10-11,13H2,1-3H3/b9-8+/t18-/m1/s1
InChIKeyPCYPUBUIPOIRKB-GFOMBABLSA-N
XLogP4.46
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-chloro-3-methyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide
CID 6224054
(E)-1-(2,4-dimethylphenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9211436
(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184847
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
(E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9211914
(E)-1-(2,5-dimethylfuran-3-yl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9034190
3-[3,5-dimethyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrazol-1-yl]thiolane 1,1-dioxide
CID 56764541
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083
(E)-1-(2,4-dimethoxyphenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184736
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9341471
N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide
CID 9185858

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide (CID 9211101) is (3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide is Cc1ccc(-c2csc(/C=C/c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)n2)cc1.
What is the InChIKey of (3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is PCYPUBUIPOIRKB-GFOMBABLSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-14-4-6-17(7-5-14)20-12-27-21(22-20)9-8-19-15(2)23-24(16(19)3)18-10-11-28(25,26)13-18/h4-9,12,18H,10-11,13H2,1-3H3/b9-8+/t18-/m1/s1.
What are the key properties of (3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide?
(3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 413.57 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 9211101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).