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

C16H18N2OS3 — CID 78765679

IUPAC[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
SMILESCOc1ccc(-c2nc(CSC(=S)N3CCCC3)cs2)cc1
InChIInChI=1S/C16H18N2OS3/c1-19-14-6-4-12(5-7-14)15-17-13(10-21-15)11-22-16(20)18-8-2-3-9-18/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyLQBHUNRBVCHUAD-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.43
Rot. Bonds4

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

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate (PubChem CID 78765679) has the molecular formula C16H18N2OS3 and a molecular weight of 350.53 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
PubChem CID78765679
Molecular FormulaC16H18N2OS3
Molecular Weight350.53 g/mol
Exact Mass350.06
IUPAC Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
SMILESCOc1ccc(-c2nc(CSC(=S)N3CCCC3)cs2)cc1
InChIInChI=1S/C16H18N2OS3/c1-19-14-6-4-12(5-7-14)15-17-13(10-21-15)11-22-16(20)18-8-2-3-9-18/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyLQBHUNRBVCHUAD-UHFFFAOYSA-N
XLogP4.43
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate (CID 78765679) is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate is COc1ccc(-c2nc(CSC(=S)N3CCCC3)cs2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate?
The InChIKey is LQBHUNRBVCHUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS3/c1-19-14-6-4-12(5-7-14)15-17-13(10-21-15)11-22-16(20)18-8-2-3-9-18/h4-7,10H,2-3,8-9,11H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate?
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate has a molecular weight of 350.53 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 78765679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).