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

C20H20ClN3O2S2 — CID 6224054

IUPAC3-[5-chloro-3-methyl-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(C4CCS(=O)(=O)C4)c3Cl)n2)cc1
InChIInChI=1S/C20H20ClN3O2S2/c1-13-3-5-15(6-4-13)18-11-27-19(22-18)8-7-17-14(2)23-24(20(17)21)16-9-10-28(25,26)12-16/h3-8,11,16H,9-10,12H2,1-2H3/b8-7+
InChIKeyQTFNIGDUJZSJHK-BQYQJAHWSA-N
MW433.99 g/mol
LogP4.81
Rot. Bonds4

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

3-[5-chloro-3-methyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 6224054) has the molecular formula C20H20ClN3O2S2 and a molecular weight of 433.99 g/mol. Its IUPAC name is 3-[5-chloro-3-methyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-chloro-3-methyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID6224054
Molecular FormulaC20H20ClN3O2S2
Molecular Weight433.99 g/mol
Exact Mass433.07
IUPAC Name3-[5-chloro-3-methyl-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(C4CCS(=O)(=O)C4)c3Cl)n2)cc1
InChIInChI=1S/C20H20ClN3O2S2/c1-13-3-5-15(6-4-13)18-11-27-19(22-18)8-7-17-14(2)23-24(20(17)21)16-9-10-28(25,26)12-16/h3-8,11,16H,9-10,12H2,1-2H3/b8-7+
InChIKeyQTFNIGDUJZSJHK-BQYQJAHWSA-N
XLogP4.81
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8832902
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 8855690
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 40820992
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 40820993
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2560486
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2497049
N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013478
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 9121687
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 136674330
(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3H-inden-1-one
CID 8857032
(Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine
CID 9023853

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-methyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 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) is 3-[5-chloro-3-methyl-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 3-[5-chloro-3-methyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-chloro-3-methyl-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(C4CCS(=O)(=O)C4)c3Cl)n2)cc1.
What is the InChIKey of 3-[5-chloro-3-methyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is QTFNIGDUJZSJHK-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H20ClN3O2S2/c1-13-3-5-15(6-4-13)18-11-27-19(22-18)8-7-17-14(2)23-24(20(17)21)16-9-10-28(25,26)12-16/h3-8,11,16H,9-10,12H2,1-2H3/b8-7+.
What are the key properties of 3-[5-chloro-3-methyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide?
3-[5-chloro-3-methyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 433.99 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-methyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 6224054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).