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

C28H30N2O8S — CID 4532700

IUPACethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3OC)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H30N2O8S/c1-8-38-27(32)22-15(2)29-28-30(23(22)16-9-11-18(33-3)20(13-16)35-5)26(31)21(39-28)14-17-10-12-19(34-4)25(37-7)24(17)36-6/h9-14,23H,8H2,1-7H3
InChIKeyREEALSYYUAZFIG-UHFFFAOYSA-N
MW554.62 g/mol
LogP2.84
Rot. Bonds9

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

ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4532700) has the molecular formula C28H30N2O8S and a molecular weight of 554.62 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID4532700
Molecular FormulaC28H30N2O8S
Molecular Weight554.62 g/mol
Exact Mass554.17
IUPAC Nameethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3OC)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H30N2O8S/c1-8-38-27(32)22-15(2)29-28-30(23(22)16-9-11-18(33-3)20(13-16)35-5)26(31)21(39-28)14-17-10-12-19(34-4)25(37-7)24(17)36-6/h9-14,23H,8H2,1-7H3
InChIKeyREEALSYYUAZFIG-UHFFFAOYSA-N
XLogP2.84
TPSA106.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2879519
ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254463
ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 986854
ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444867
ethyl (2Z,5R)-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555466
ethyl 5-(3,4-dimethoxyphenyl)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 171137459
ethyl (2E,5S)-2-[(2,4-dichlorophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2131126
ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6105866
ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206928
ethyl (2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5341639
ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258784
ethyl (2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286825

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4532700) is ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3OC)c(=O)n2C1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is REEALSYYUAZFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8S/c1-8-38-27(32)22-15(2)29-28-30(23(22)16-9-11-18(33-3)20(13-16)35-5)26(31)21(39-28)14-17-10-12-19(34-4)25(37-7)24(17)36-6/h9-14,23H,8H2,1-7H3.
What are the key properties of ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 554.62 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4532700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).