4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide

C19H21ClN6OS2 — CID 3777842

IUPAC4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIInChI=1S/C19H21ClN6OS2/c1-27-11-6-21-19(28)26-9-7-25(8-10-26)18-17-16(22-12-23-18)15(24-29-17)13-2-4-14(20)5-3-13/h2-5,12H,6-11H2,1H3,(H,21,28)
InChIKeyACSLYVCBIDSAIN-UHFFFAOYSA-N
MW449.01 g/mol
LogP3.05
Rot. Bonds5

About 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide

4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 3777842) has the molecular formula C19H21ClN6OS2 and a molecular weight of 449.01 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
PubChem CID3777842
Molecular FormulaC19H21ClN6OS2
Molecular Weight449.01 g/mol
Exact Mass448.09
IUPAC Name4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIInChI=1S/C19H21ClN6OS2/c1-27-11-6-21-19(28)26-9-7-25(8-10-26)18-17-16(22-12-23-18)15(24-29-17)13-2-4-14(20)5-3-13/h2-5,12H,6-11H2,1H3,(H,21,28)
InChIKeyACSLYVCBIDSAIN-UHFFFAOYSA-N
XLogP3.05
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.01
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-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 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 3777842) is 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The InChIKey is ACSLYVCBIDSAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6OS2/c1-27-11-6-21-19(28)26-9-7-25(8-10-26)18-17-16(22-12-23-18)15(24-29-17)13-2-4-14(20)5-3-13/h2-5,12H,6-11H2,1H3,(H,21,28).
What are the key properties of 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 449.01 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3777842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).