N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

C21H17ClN4O2S3 — CID 27544005

IUPACN-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccccc2Cl)nc2c(sc(=S)n2-c2ccccc2)c1=O
InChIInChI=1S/C21H17ClN4O2S3/c1-25-19(28)17-18(26(21(29)31-17)14-8-3-2-4-9-14)24-20(25)30-12-16(27)23-11-13-7-5-6-10-15(13)22/h2-10H,11-12H2,1H3,(H,23,27)
InChIKeyJDRNZHJGKIJAII-UHFFFAOYSA-N
MW489.05 g/mol
LogP4.58
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 27544005) has the molecular formula C21H17ClN4O2S3 and a molecular weight of 489.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
PubChem CID27544005
Molecular FormulaC21H17ClN4O2S3
Molecular Weight489.05 g/mol
Exact Mass488.02
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccccc2Cl)nc2c(sc(=S)n2-c2ccccc2)c1=O
InChIInChI=1S/C21H17ClN4O2S3/c1-25-19(28)17-18(26(21(29)31-17)14-8-3-2-4-9-14)24-20(25)30-12-16(27)23-11-13-7-5-6-10-15(13)22/h2-10H,11-12H2,1H3,(H,23,27)
InChIKeyJDRNZHJGKIJAII-UHFFFAOYSA-N
XLogP4.58
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.05
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide 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 N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 27544005) is N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is Cn1c(SCC(=O)NCc2ccccc2Cl)nc2c(sc(=S)n2-c2ccccc2)c1=O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The InChIKey is JDRNZHJGKIJAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S3/c1-25-19(28)17-18(26(21(29)31-17)14-8-3-2-4-9-14)24-20(25)30-12-16(27)23-11-13-7-5-6-10-15(13)22/h2-10H,11-12H2,1H3,(H,23,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 489.05 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 27544005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).