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

C22H22N4O4S — CID 6388747

IUPACmethyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCn1ccc(/C=c2/sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)n1
InChIInChI=1S/C22H22N4O4S/c1-5-25-11-10-15(24-25)12-17-20(27)26-19(14-6-8-16(29-3)9-7-14)18(21(28)30-4)13(2)23-22(26)31-17/h6-12,19H,5H2,1-4H3/b17-12+
InChIKeySKBZIECTXYCANI-SFQUDFHCSA-N
MW438.51 g/mol
LogP1.63
Rot. Bonds5

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

methyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6388747) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID6388747
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Namemethyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCn1ccc(/C=c2/sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)n1
InChIInChI=1S/C22H22N4O4S/c1-5-25-11-10-15(24-25)12-17-20(27)26-19(14-6-8-16(29-3)9-7-14)18(21(28)30-4)13(2)23-22(26)31-17/h6-12,19H,5H2,1-4H3/b17-12+
InChIKeySKBZIECTXYCANI-SFQUDFHCSA-N
XLogP1.63
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
ethyl 5-[4-(dimethylamino)phenyl]-2-[(1-ethylpyrazol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4774574
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 (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
(2E)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 6388736
methyl (2E,5R)-2-[(2-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2130776
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
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 (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,5S)-2-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248385
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6388747) is methyl (2E)-2-[(1-ethylpyrazol-3-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 methyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCn1ccc(/C=c2/sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)n1.
What is the InChIKey of methyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SKBZIECTXYCANI-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-5-25-11-10-15(24-25)12-17-20(27)26-19(14-6-8-16(29-3)9-7-14)18(21(28)30-4)13(2)23-22(26)31-17/h6-12,19H,5H2,1-4H3/b17-12+.
What are the key properties of methyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(1-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6388747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).