ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H20N2O3S3 — CID 2133072

IUPACethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C22H20N2O3S3/c1-4-27-21(26)18-13(2)23-22-24(19(18)14-7-9-15(28-3)10-8-14)20(25)17(30-22)12-16-6-5-11-29-16/h5-12,19H,4H2,1-3H3/b17-12-/t19-/m1/s1
InChIKeyZWWCESCVUXVNGD-LYPXWFNGSA-N
MW456.61 g/mol
LogP3.58
Rot. Bonds5

About ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2133072) has the molecular formula C22H20N2O3S3 and a molecular weight of 456.61 g/mol. Its IUPAC name is ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2133072
Molecular FormulaC22H20N2O3S3
Molecular Weight456.61 g/mol
Exact Mass456.06
IUPAC Nameethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C22H20N2O3S3/c1-4-27-21(26)18-13(2)23-22-24(19(18)14-7-9-15(28-3)10-8-14)20(25)17(30-22)12-16-6-5-11-29-16/h5-12,19H,4H2,1-3H3/b17-12-/t19-/m1/s1
InChIKeyZWWCESCVUXVNGD-LYPXWFNGSA-N
XLogP3.58
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2251398
ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286952
ethyl 2-[(4-chlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871095
2-methoxyethyl (2Z)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6167802
benzyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51045017
ethyl (2Z,5S)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286152
ethyl 5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5109522
ethyl (2Z)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6272723
ethyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117373
ethyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343582
ethyl 7-methyl-5-(3-nitrophenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2872769
prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6167859

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2133072) is ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(SC)cc1.
What is the InChIKey of ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZWWCESCVUXVNGD-LYPXWFNGSA-N. The full InChI is InChI=1S/C22H20N2O3S3/c1-4-27-21(26)18-13(2)23-22-24(19(18)14-7-9-15(28-3)10-8-14)20(25)17(30-22)12-16-6-5-11-29-16/h5-12,19H,4H2,1-3H3/b17-12-/t19-/m1/s1.
What are the key properties of ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 456.61 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2133072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).