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

C25H26N2O5S2 — CID 1209389

IUPACpropan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4sccc4C)c(=O)n32)c1
InChIInChI=1S/C25H26N2O5S2/c1-13(2)32-24(29)21-15(4)26-25-27(22(21)17-11-16(30-5)7-8-18(17)31-6)23(28)20(34-25)12-19-14(3)9-10-33-19/h7-13,22H,1-6H3/b20-12+/t22-/m1/s1
InChIKeyGFCDDYKAPAQHKO-FNUHDPNESA-N
MW498.63 g/mol
LogP3.57
Rot. Bonds6

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

propan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1209389) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID1209389
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Namepropan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4sccc4C)c(=O)n32)c1
InChIInChI=1S/C25H26N2O5S2/c1-13(2)32-24(29)21-15(4)26-25-27(22(21)17-11-16(30-5)7-8-18(17)31-6)23(28)20(34-25)12-19-14(3)9-10-33-19/h7-13,22H,1-6H3/b20-12+/t22-/m1/s1
InChIKeyGFCDDYKAPAQHKO-FNUHDPNESA-N
XLogP3.57
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4577996
propan-2-yl (2Z,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2288791
propan-2-yl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1320878
propan-2-yl (2Z,5S)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126170970
propan-2-yl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126174944
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
propan-2-yl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442187
propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126028452
propan-2-yl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2146861
ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126030170
ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1036980
ethyl 5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871741

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1209389) is propan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-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 propan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4sccc4C)c(=O)n32)c1.
What is the InChIKey of propan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GFCDDYKAPAQHKO-FNUHDPNESA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-13(2)32-24(29)21-15(4)26-25-27(22(21)17-11-16(30-5)7-8-18(17)31-6)23(28)20(34-25)12-19-14(3)9-10-33-19/h7-13,22H,1-6H3/b20-12+/t22-/m1/s1.
What are the key properties of propan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-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 498.63 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,5R)-5-(2,5-dimethoxyphenyl)-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 1209389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).