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

C24H23N3O4S — CID 2917747

IUPACmethyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccccc1C1C(C(=O)OC)=C(C)N=c2sc(=Cc3cccnc3)c(=O)n21
InChIInChI=1S/C24H23N3O4S/c1-4-12-31-18-10-6-5-9-17(18)21-20(23(29)30-3)15(2)26-24-27(21)22(28)19(32-24)13-16-8-7-11-25-14-16/h5-11,13-14,21H,4,12H2,1-3H3
InChIKeyIMGSSVNZFGBASN-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.59
Rot. Bonds6

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

methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2917747) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2917747
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Namemethyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccccc1C1C(C(=O)OC)=C(C)N=c2sc(=Cc3cccnc3)c(=O)n21
InChIInChI=1S/C24H23N3O4S/c1-4-12-31-18-10-6-5-9-17(18)21-20(23(29)30-3)15(2)26-24-27(21)22(28)19(32-24)13-16-8-7-11-25-14-16/h5-11,13-14,21H,4,12H2,1-3H3
InChIKeyIMGSSVNZFGBASN-UHFFFAOYSA-N
XLogP2.59
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
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

ethyl (2Z,5R)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717236
ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2919284
methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442698
methyl 2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3592055
methyl 7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2917787
methyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2918195
methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2292519
ethyl 5-(2-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3694025
methyl (2Z)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21235760
2-methoxyethyl (2E,5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126024143
2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126171257
ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2270610

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2917747) is methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccccc1C1C(C(=O)OC)=C(C)N=c2sc(=Cc3cccnc3)c(=O)n21.
What is the InChIKey of methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IMGSSVNZFGBASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-4-12-31-18-10-6-5-9-17(18)21-20(23(29)30-3)15(2)26-24-27(21)22(28)19(32-24)13-16-8-7-11-25-14-16/h5-11,13-14,21H,4,12H2,1-3H3.
What are the key properties of methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2917747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).