ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H24N2O4S — CID 40831694

IUPACethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Oc4ccccc4)c3)c(=O)n2[C@H]1c1ccccc1
InChIInChI=1S/C29H24N2O4S/c1-3-34-28(33)25-19(2)30-29-31(26(25)21-12-6-4-7-13-21)27(32)24(36-29)18-20-11-10-16-23(17-20)35-22-14-8-5-9-15-22/h4-18,26H,3H2,1-2H3/b24-18-/t26-/m0/s1
InChIKeyGBOLMXMCDSKNRN-MBXGISOLSA-N
MW496.59 g/mol
LogP4.59
Rot. Bonds6

About ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40831694) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID40831694
Molecular FormulaC29H24N2O4S
Molecular Weight496.59 g/mol
Exact Mass496.15
IUPAC Nameethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Oc4ccccc4)c3)c(=O)n2[C@H]1c1ccccc1
InChIInChI=1S/C29H24N2O4S/c1-3-34-28(33)25-19(2)30-29-31(26(25)21-12-6-4-7-13-21)27(32)24(36-29)18-20-11-10-16-23(17-20)35-22-14-8-5-9-15-22/h4-18,26H,3H2,1-2H3/b24-18-/t26-/m0/s1
InChIKeyGBOLMXMCDSKNRN-MBXGISOLSA-N
XLogP4.59
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117738
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5334088
ethyl (2E)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11837974
ethyl 7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5192448
ethyl (2Z,5R)-2-[(3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256238
ethyl (2E)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21168148
ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98087040
ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2861148
ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860047
ethyl (5S)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444649
ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3382897
ethyl 5-(4-tert-butylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23797072

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40831694) is ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Oc4ccccc4)c3)c(=O)n2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GBOLMXMCDSKNRN-MBXGISOLSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-3-34-28(33)25-19(2)30-29-31(26(25)21-12-6-4-7-13-21)27(32)24(36-29)18-20-11-10-16-23(17-20)35-22-14-8-5-9-15-22/h4-18,26H,3H2,1-2H3/b24-18-/t26-/m0/s1.
What are the key properties of ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40831694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).