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

C22H21FN4O3S — CID 6116329

IUPACethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3C)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O3S/c1-5-30-21(29)18-12(2)25-22-27(19(18)14-6-8-16(23)9-7-14)20(28)17(31-22)10-15-11-24-26(4)13(15)3/h6-11,19H,5H2,1-4H3/b17-10-
InChIKeyZNAPBURAUTYNFM-YVLHZVERSA-N
MW440.50 g/mol
LogP1.98
Rot. Bonds4

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

ethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6116329) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID6116329
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Nameethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3C)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O3S/c1-5-30-21(29)18-12(2)25-22-27(19(18)14-6-8-16(23)9-7-14)20(28)17(31-22)10-15-11-24-26(4)13(15)3/h6-11,19H,5H2,1-4H3/b17-10-
InChIKeyZNAPBURAUTYNFM-YVLHZVERSA-N
XLogP1.98
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (5R)-5-[4-(dimethylamino)phenyl]-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1038470
ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1038469
ethyl (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117064982
ethyl (2Z,5S)-2-benzylidene-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2246708
ethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3294662
ethyl (5S)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443093
ethyl (2E,5R)-2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 26012759
ethyl (2Z,5S)-5-(2,4-dimethoxyphenyl)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5435643
ethyl (5R)-5-(4-fluorophenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443749
ethyl (2E)-5-(2,4-dimethoxyphenyl)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5291370
ethyl (2Z,5S)-2-[(2-bromo-5-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124530701
ethyl (5R)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442767

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6116329) is ethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3C)c(=O)n2C1c1ccc(F)cc1.
What is the InChIKey of ethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZNAPBURAUTYNFM-YVLHZVERSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-5-30-21(29)18-12(2)25-22-27(19(18)14-6-8-16(23)9-7-14)20(28)17(31-22)10-15-11-24-26(4)13(15)3/h6-11,19H,5H2,1-4H3/b17-10-.
What are the key properties of ethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6116329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).