methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H20N2O4S2 — CID 986088

IUPACmethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H20N2O4S2/c1-12-9-10-29-16(12)11-17-20(25)24-19(14-5-7-15(27-3)8-6-14)18(21(26)28-4)13(2)23-22(24)30-17/h5-11,19H,1-4H3/b17-11+/t19-/m1/s1
InChIKeyWAGXRFCFXGDXIQ-GTENMVSRSA-N
MW440.55 g/mol
LogP2.79
Rot. Bonds4

About methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 986088) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID986088
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Namemethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H20N2O4S2/c1-12-9-10-29-16(12)11-17-20(25)24-19(14-5-7-15(27-3)8-6-14)18(21(26)28-4)13(2)23-22(24)30-17/h5-11,19H,1-4H3/b17-11+/t19-/m1/s1
InChIKeyWAGXRFCFXGDXIQ-GTENMVSRSA-N
XLogP2.79
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 984980
methyl (2Z,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2129591
methyl (5S)-5-(2-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444470
methyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5441376
methyl (2Z,5S)-2-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248385
ethyl 7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3574793
methyl (2Z,5S)-2-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248965
methyl (5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 984819
methyl 2-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2851944
methyl (2E)-2-[(3,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50989101
methyl (2Z)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6002794
methyl (2E,5S)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 994596

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 986088) is methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WAGXRFCFXGDXIQ-GTENMVSRSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-12-9-10-29-16(12)11-17-20(25)24-19(14-5-7-15(27-3)8-6-14)18(21(26)28-4)13(2)23-22(24)30-17/h5-11,19H,1-4H3/b17-11+/t19-/m1/s1.
What are the key properties of methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 986088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).