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

C26H24N2O6S — CID 2918195

IUPACmethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccccc1C1C(C(=O)OC)=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n21
InChIInChI=1S/C26H24N2O6S/c1-4-11-32-18-8-6-5-7-17(18)23-22(25(30)31-3)15(2)27-26-28(23)24(29)21(35-26)13-16-9-10-19-20(12-16)34-14-33-19/h5-10,12-13,23H,4,11,14H2,1-3H3
InChIKeyQOJAQWGPWSNORD-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.93
Rot. Bonds6

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

methyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2918195) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2918195
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Namemethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccccc1C1C(C(=O)OC)=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n21
InChIInChI=1S/C26H24N2O6S/c1-4-11-32-18-8-6-5-7-17(18)23-22(25(30)31-3)15(2)27-26-28(23)24(29)21(35-26)13-16-9-10-19-20(12-16)34-14-33-19/h5-10,12-13,23H,4,11,14H2,1-3H3
InChIKeyQOJAQWGPWSNORD-UHFFFAOYSA-N
XLogP2.93
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2917747
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 (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 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 (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 981962
ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1037242
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
methyl (2E,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40870969
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)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6162319
2-methoxyethyl (2E,5R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126021181
ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2858969

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is methyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccccc1C1C(C(=O)OC)=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n21.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QOJAQWGPWSNORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-4-11-32-18-8-6-5-7-17(18)23-22(25(30)31-3)15(2)27-26-28(23)24(29)21(35-26)13-16-9-10-19-20(12-16)34-14-33-19/h5-10,12-13,23H,4,11,14H2,1-3H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2918195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).