ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H29N3O6S — CID 126213546

IUPACethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(N)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C28H29N3O6S/c1-5-35-21-13-18(9-12-20(21)37-15-23(29)32)14-22-26(33)31-25(19-10-7-16(3)8-11-19)24(27(34)36-6-2)17(4)30-28(31)38-22/h7-14,25H,5-6,15H2,1-4H3,(H2,29,32)/b22-14+/t25-/m0/s1
InChIKeySGAHMFJAGMESIP-MLJBDGAYSA-N
MW535.62 g/mol
LogP2.37
Rot. Bonds9

About ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126213546) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126213546
Molecular FormulaC28H29N3O6S
Molecular Weight535.62 g/mol
Exact Mass535.18
IUPAC Nameethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(N)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C28H29N3O6S/c1-5-35-21-13-18(9-12-20(21)37-15-23(29)32)14-22-26(33)31-25(19-10-7-16(3)8-11-19)24(27(34)36-6-2)17(4)30-28(31)38-22/h7-14,25H,5-6,15H2,1-4H3,(H2,29,32)/b22-14+/t25-/m0/s1
InChIKeySGAHMFJAGMESIP-MLJBDGAYSA-N
XLogP2.37
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256710
ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1009706
ethyl (2Z)-2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6519829
ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860650
ethyl (2Z,5S)-2-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98087031
ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5431883
ethyl (2Z,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124545451
ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055415
ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6510768
2-[2-ethoxy-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126038099
ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 26368099
ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4627600

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126213546) is ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(N)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SGAHMFJAGMESIP-MLJBDGAYSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-5-35-21-13-18(9-12-20(21)37-15-23(29)32)14-22-26(33)31-25(19-10-7-16(3)8-11-19)24(27(34)36-6-2)17(4)30-28(31)38-22/h7-14,25H,5-6,15H2,1-4H3,(H2,29,32)/b22-14+/t25-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126213546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).