methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H24N2O6S — CID 11840695

IUPACmethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H24N2O6S/c1-14-20(24(29)33-5)21(16-12-17(30-2)22(32-4)18(13-16)31-3)27-23(28)19(34-25(27)26-14)11-15-9-7-6-8-10-15/h6-13,21H,1-5H3/b19-11+
InChIKeyRGFSMFASPIPECD-YBFXNURJSA-N
MW480.54 g/mol
LogP2.43
Rot. Bonds6

About methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11840695) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID11840695
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Namemethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H24N2O6S/c1-14-20(24(29)33-5)21(16-12-17(30-2)22(32-4)18(13-16)31-3)27-23(28)19(34-25(27)26-14)11-15-9-7-6-8-10-15/h6-13,21H,1-5H3/b19-11+
InChIKeyRGFSMFASPIPECD-YBFXNURJSA-N
XLogP2.43
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22307813
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21209089
methyl 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3486521
methyl (5R)-2-benzylidene-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443414
methyl (2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 17132230
methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3114716
methyl (2Z,5R)-5-(4-hydroxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 139082597
methyl 2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4570538
(2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21170617
ethyl (2Z,5R)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126337457
methyl (2E)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 17376463
methyl (5R)-2-benzylidene-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 981955

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11840695) is methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RGFSMFASPIPECD-YBFXNURJSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-14-20(24(29)33-5)21(16-12-17(30-2)22(32-4)18(13-16)31-3)27-23(28)19(34-25(27)26-14)11-15-9-7-6-8-10-15/h6-13,21H,1-5H3/b19-11+.
What are the key properties of methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-benzylidene-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11840695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).