[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 34967643
2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate
CID 78765926
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7605698
(3R)-1-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxamide
CID 9395795
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethanamine;dihydrochloride
CID 71779216
N-(cyclopropylmethyl)-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 60541980
[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
CID 71653121
(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119112072
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,N-dimethylethanamine
CID 3031961
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 7605648
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 17398411

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).