2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide

C29H28Cl2N4S4 — CID 20570109

IUPAC2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide
SMILESCCSc1ccc(C(C/N=C2\SCCN2C(=S)Nc2cccc(Cl)c2)Cc2cc(SC)c(C#N)cc2Cl)cc1
InChIInChI=1S/C29H28Cl2N4S4/c1-3-38-25-9-7-19(8-10-25)22(13-20-15-27(37-2)21(17-32)14-26(20)31)18-33-29-35(11-12-39-29)28(36)34-24-6-4-5-23(30)16-24/h4-10,14-16,22H,3,11-13,18H2,1-2H3,(H,34,36)/b33-29-
InChIKeyUEKQLEWIQABHCE-IYOYZZHUSA-N
MW631.75 g/mol
LogP8.83
Rot. Bonds9

About 2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide

2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide (PubChem CID 20570109) has the molecular formula C29H28Cl2N4S4 and a molecular weight of 631.75 g/mol. Its IUPAC name is 2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound Name2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide
PubChem CID20570109
Molecular FormulaC29H28Cl2N4S4
Molecular Weight631.75 g/mol
Exact Mass630.06
IUPAC Name2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide
SMILESCCSc1ccc(C(C/N=C2\SCCN2C(=S)Nc2cccc(Cl)c2)Cc2cc(SC)c(C#N)cc2Cl)cc1
InChIInChI=1S/C29H28Cl2N4S4/c1-3-38-25-9-7-19(8-10-25)22(13-20-15-27(37-2)21(17-32)14-26(20)31)18-33-29-35(11-12-39-29)28(36)34-24-6-4-5-23(30)16-24/h4-10,14-16,22H,3,11-13,18H2,1-2H3,(H,34,36)/b33-29-
InChIKeyUEKQLEWIQABHCE-IYOYZZHUSA-N
XLogP8.83
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of 2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide (CID 20570109) is 2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for 2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for 2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide is CCSc1ccc(C(C/N=C2\SCCN2C(=S)Nc2cccc(Cl)c2)Cc2cc(SC)c(C#N)cc2Cl)cc1.
What is the InChIKey of 2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide?
The InChIKey is UEKQLEWIQABHCE-IYOYZZHUSA-N. The full InChI is InChI=1S/C29H28Cl2N4S4/c1-3-38-25-9-7-19(8-10-25)22(13-20-15-27(37-2)21(17-32)14-26(20)31)18-33-29-35(11-12-39-29)28(36)34-24-6-4-5-23(30)16-24/h4-10,14-16,22H,3,11-13,18H2,1-2H3,(H,34,36)/b33-29-.
What are the key properties of 2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide?
2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide has a molecular weight of 631.75 g/mol, XLogP of 8.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-4-cyano-5-methylsulfanylphenyl)-2-(4-ethylsulfanylphenyl)propyl]imino-N-(3-chlorophenyl)-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 20570109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).