[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate

C17H20N2O2S3 — CID 34967643

IUPAC[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
SMILESCOc1ccc(-c2nc(CSC(=S)N3CCCC3)cs2)c(OC)c1
InChIInChI=1S/C17H20N2O2S3/c1-20-13-5-6-14(15(9-13)21-2)16-18-12(10-23-16)11-24-17(22)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8,11H2,1-2H3
InChIKeyYNLXDWULCVJKCZ-UHFFFAOYSA-N
MW380.56 g/mol
LogP4.44
Rot. Bonds5

About [2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate

[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate (PubChem CID 34967643) has the molecular formula C17H20N2O2S3 and a molecular weight of 380.56 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
PubChem CID34967643
Molecular FormulaC17H20N2O2S3
Molecular Weight380.56 g/mol
Exact Mass380.07
IUPAC Name[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
SMILESCOc1ccc(-c2nc(CSC(=S)N3CCCC3)cs2)c(OC)c1
InChIInChI=1S/C17H20N2O2S3/c1-20-13-5-6-14(15(9-13)21-2)16-18-12(10-23-16)11-24-17(22)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8,11H2,1-2H3
InChIKeyYNLXDWULCVJKCZ-UHFFFAOYSA-N
XLogP4.44
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 78765679
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 34965167
2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-ol
CID 116889764
[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methanol
CID 39354147
2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate
CID 78765926
4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole
CID 52644610
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762954
2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
CID 46686043
(2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 879066
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 34967212
2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
CID 55546719
[1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120771371

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate (CID 34967643) is [2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate is COc1ccc(-c2nc(CSC(=S)N3CCCC3)cs2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate?
The InChIKey is YNLXDWULCVJKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S3/c1-20-13-5-6-14(15(9-13)21-2)16-18-12(10-23-16)11-24-17(22)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8,11H2,1-2H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate?
[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate has a molecular weight of 380.56 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 34967643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).