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

C25H28N4O4S — CID 997258

IUPACethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(CC)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H28N4O4S/c1-7-28-16(5)19(14(3)27-28)13-20-23(30)29-22(17-9-11-18(32-6)12-10-17)21(24(31)33-8-2)15(4)26-25(29)34-20/h9-13,22H,7-8H2,1-6H3/b20-13+/t22-/m0/s1
InChIKeyNBISTYQNOVUAFN-IMEWXKHHSA-N
MW480.59 g/mol
LogP2.64
Rot. Bonds6

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

ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 997258) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID997258
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Nameethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(CC)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H28N4O4S/c1-7-28-16(5)19(14(3)27-28)13-20-23(30)29-22(17-9-11-18(32-6)12-10-17)21(24(31)33-8-2)15(4)26-25(29)34-20/h9-13,22H,7-8H2,1-6H3/b20-13+/t22-/m0/s1
InChIKeyNBISTYQNOVUAFN-IMEWXKHHSA-N
XLogP2.64
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4645278
ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445152
ethyl (5R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443121
(2Z)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 6210817
ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51390855
ethyl (2Z)-5-(4-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5341629
ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 982436
ethyl (2E,5R)-5-[4-(difluoromethoxy)phenyl]-7-methyl-3-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51621895
ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2859586
ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11836476
ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126006197
ethyl (2Z,5S)-5-(4-bromophenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 93026991

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 997258) is ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(CC)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NBISTYQNOVUAFN-IMEWXKHHSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-7-28-16(5)19(14(3)27-28)13-20-23(30)29-22(17-9-11-18(32-6)12-10-17)21(24(31)33-8-2)15(4)26-25(29)34-20/h9-13,22H,7-8H2,1-6H3/b20-13+/t22-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 997258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).