propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H23N3O4S — CID 4232032

IUPACpropan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccncc4)c(=O)n32)cc1
InChIInChI=1S/C24H23N3O4S/c1-14(2)31-23(29)20-15(3)26-24-27(21(20)17-5-7-18(30-4)8-6-17)22(28)19(32-24)13-16-9-11-25-12-10-16/h5-14,21H,1-4H3
InChIKeyGYRRGTOTJLLUFV-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.59
Rot. Bonds5

About propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4232032) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID4232032
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Namepropan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccncc4)c(=O)n32)cc1
InChIInChI=1S/C24H23N3O4S/c1-14(2)31-23(29)20-15(3)26-24-27(21(20)17-5-7-18(30-4)8-6-17)22(28)19(32-24)13-16-9-11-25-12-10-16/h5-14,21H,1-4H3
InChIKeyGYRRGTOTJLLUFV-UHFFFAOYSA-N
XLogP2.59
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl (2E)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21230495
propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 990067
propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126062810
propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 30434972
propan-2-yl (5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 984442
propan-2-yl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21148290
propan-2-yl 2-[(3-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3518430
propan-2-yl (2E)-5-(3-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11840146
propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3323908
ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 986883
propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2131954
propan-2-yl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51663622

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4232032) is propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccncc4)c(=O)n32)cc1.
What is the InChIKey of propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GYRRGTOTJLLUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-14(2)31-23(29)20-15(3)26-24-27(21(20)17-5-7-18(30-4)8-6-17)22(28)19(32-24)13-16-9-11-25-12-10-16/h5-14,21H,1-4H3.
What are the key properties of propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4232032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).