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

C26H31N5O3S — CID 129445152

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3c(C)nn(CC)c3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H31N5O3S/c1-8-30-17(5)20(15(3)28-30)14-21-24(32)31-23(18-10-12-19(13-11-18)29(6)7)22(25(33)34-9-2)16(4)27-26(31)35-21/h10-14,23H,8-9H2,1-7H3/t23-/m0/s1
InChIKeyYMFZCZGUBKJPEX-QHCPKHFHSA-N
MW493.63 g/mol
LogP2.70
Rot. Bonds6

About 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

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 (PubChem CID 129445152) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID129445152
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3c(C)nn(CC)c3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H31N5O3S/c1-8-30-17(5)20(15(3)28-30)14-21-24(32)31-23(18-10-12-19(13-11-18)29(6)7)22(25(33)34-9-2)16(4)27-26(31)35-21/h10-14,23H,8-9H2,1-7H3/t23-/m0/s1
InChIKeyYMFZCZGUBKJPEX-QHCPKHFHSA-N
XLogP2.70
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445001
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
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 (2Z,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258917
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 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
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 (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124635279
ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286409
ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286121
ethyl (2Z)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5337037
ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 16957270

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2sc(=Cc3c(C)nn(CC)c3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is YMFZCZGUBKJPEX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-8-30-17(5)20(15(3)28-30)14-21-24(32)31-23(18-10-12-19(13-11-18)29(6)7)22(25(33)34-9-2)16(4)27-26(31)35-21/h10-14,23H,8-9H2,1-7H3/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.63 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129445152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).