N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide

C17H17ClN2OS2 — CID 3714341

IUPACN-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide
SMILESCOc1ccc(C2SCCN2C(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClN2OS2/c1-21-15-8-2-12(3-9-15)16-20(10-11-23-16)17(22)19-14-6-4-13(18)5-7-14/h2-9,16H,10-11H2,1H3,(H,19,22)
InChIKeyBNSMXFMCHJCBAR-UHFFFAOYSA-N
MW364.92 g/mol
LogP4.79
Rot. Bonds3

About N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide

N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide (PubChem CID 3714341) has the molecular formula C17H17ClN2OS2 and a molecular weight of 364.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide
PubChem CID3714341
Molecular FormulaC17H17ClN2OS2
Molecular Weight364.92 g/mol
Exact Mass364.05
IUPAC NameN-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide
SMILESCOc1ccc(C2SCCN2C(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClN2OS2/c1-21-15-8-2-12(3-9-15)16-20(10-11-23-16)17(22)19-14-6-4-13(18)5-7-14/h2-9,16H,10-11H2,1H3,(H,19,22)
InChIKeyBNSMXFMCHJCBAR-UHFFFAOYSA-N
XLogP4.79
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide (CID 3714341) is N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide is COc1ccc(C2SCCN2C(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide?
The InChIKey is BNSMXFMCHJCBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS2/c1-21-15-8-2-12(3-9-15)16-20(10-11-23-16)17(22)19-14-6-4-13(18)5-7-14/h2-9,16H,10-11H2,1H3,(H,19,22).
What are the key properties of N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide?
N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide has a molecular weight of 364.92 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 3714341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).