3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide

C22H17ClN4O3S — CID 1426226

IUPAC3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
SMILESCc1cc(=O)n2c(C(=O)Nc3ccc(C)c(Cl)c3)c(C(=O)Nc3ccccc3)sc2n1
InChIInChI=1S/C22H17ClN4O3S/c1-12-8-9-15(11-16(12)23)26-20(29)18-19(21(30)25-14-6-4-3-5-7-14)31-22-24-13(2)10-17(28)27(18)22/h3-11H,1-2H3,(H,25,30)(H,26,29)
InChIKeyGDXKQBREKUHFPC-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.53
Rot. Bonds4

About 3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide

3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide (PubChem CID 1426226) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
PubChem CID1426226
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Name3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
SMILESCc1cc(=O)n2c(C(=O)Nc3ccc(C)c(Cl)c3)c(C(=O)Nc3ccccc3)sc2n1
InChIInChI=1S/C22H17ClN4O3S/c1-12-8-9-15(11-16(12)23)26-20(29)18-19(21(30)25-14-6-4-3-5-7-14)31-22-24-13(2)10-17(28)27(18)22/h3-11H,1-2H3,(H,25,30)(H,26,29)
InChIKeyGDXKQBREKUHFPC-UHFFFAOYSA-N
XLogP4.53
TPSA92.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide?
The IUPAC name of 3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide (CID 1426226) is 3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide.
What is the SMILES notation for 3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide?
The canonical SMILES for 3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide is Cc1cc(=O)n2c(C(=O)Nc3ccc(C)c(Cl)c3)c(C(=O)Nc3ccccc3)sc2n1.
What is the InChIKey of 3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide?
The InChIKey is GDXKQBREKUHFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-12-8-9-15(11-16(12)23)26-20(29)18-19(21(30)25-14-6-4-3-5-7-14)31-22-24-13(2)10-17(28)27(18)22/h3-11H,1-2H3,(H,25,30)(H,26,29).
What are the key properties of 3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide?
3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide has a molecular weight of 452.92 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-methylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide is sourced from PubChem (CID 1426226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).