methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H18N2O3S2 — CID 34318322

IUPACmethyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H18N2O3S2/c1-14-19(21(26)27-2)17(11-10-15-7-4-3-5-8-15)24-20(25)18(29-22(24)23-14)13-16-9-6-12-28-16/h3-13,17H,1-2H3/b11-10+,18-13+/t17-/m0/s1
InChIKeyXUSQCLRADHYPOY-XKKVQKNISA-N
MW422.53 g/mol
LogP3.13
Rot. Bonds4

About methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 34318322) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID34318322
Molecular FormulaC22H18N2O3S2
Molecular Weight422.53 g/mol
Exact Mass422.08
IUPAC Namemethyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H18N2O3S2/c1-14-19(21(26)27-2)17(11-10-15-7-4-3-5-8-15)24-20(25)18(29-22(24)23-14)13-16-9-6-12-28-16/h3-13,17H,1-2H3/b11-10+,18-13+/t17-/m0/s1
InChIKeyXUSQCLRADHYPOY-XKKVQKNISA-N
XLogP3.13
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129439181
methyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2853534
methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23742367
methyl (2Z,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248116
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
methyl (5R)-2-benzylidene-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 981955
ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2852840
ethyl 2-[(2-fluorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23857888
methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5349602
ethyl (5S)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441966
ethyl 7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5192448
ethyl (5R)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441967

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 34318322) is methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1/C=C/c1ccccc1.
What is the InChIKey of methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XUSQCLRADHYPOY-XKKVQKNISA-N. The full InChI is InChI=1S/C22H18N2O3S2/c1-14-19(21(26)27-2)17(11-10-15-7-4-3-5-8-15)24-20(25)18(29-22(24)23-14)13-16-9-6-12-28-16/h3-13,17H,1-2H3/b11-10+,18-13+/t17-/m0/s1.
What are the key properties of methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 34318322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).