ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H27ClN2O5S — CID 2256752

IUPACethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C31H27ClN2O5S/c1-4-38-30(36)27-19(2)33-31-34(28(27)22-9-15-24(37-3)16-10-22)29(35)26(40-31)17-20-7-13-25(14-8-20)39-18-21-5-11-23(32)12-6-21/h5-17,28H,4,18H2,1-3H3/b26-17+/t28-/m1/s1
InChIKeyXIPWMPAJSODMGU-XQNWCSQWSA-N
MW575.09 g/mol
LogP5.04
Rot. Bonds8

About ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2256752) has the molecular formula C31H27ClN2O5S and a molecular weight of 575.09 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2256752
Molecular FormulaC31H27ClN2O5S
Molecular Weight575.09 g/mol
Exact Mass574.13
IUPAC Nameethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C31H27ClN2O5S/c1-4-38-30(36)27-19(2)33-31-34(28(27)22-9-15-24(37-3)16-10-22)29(35)26(40-31)17-20-7-13-25(14-8-20)39-18-21-5-11-23(32)12-6-21/h5-17,28H,4,18H2,1-3H3/b26-17+/t28-/m1/s1
InChIKeyXIPWMPAJSODMGU-XQNWCSQWSA-N
XLogP5.04
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98119531
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124581938
ethyl (2Z,5S)-5-(4-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2257963
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597309
ethyl (2Z,5S)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258734
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256310
ethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3118587
ethyl (2Z,5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2375619
ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98336310
ethyl (2Z)-5-(4-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5341629
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
ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126024604

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2256752) is ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XIPWMPAJSODMGU-XQNWCSQWSA-N. The full InChI is InChI=1S/C31H27ClN2O5S/c1-4-38-30(36)27-19(2)33-31-34(28(27)22-9-15-24(37-3)16-10-22)29(35)26(40-31)17-20-7-13-25(14-8-20)39-18-21-5-11-23(32)12-6-21/h5-17,28H,4,18H2,1-3H3/b26-17+/t28-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.09 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2256752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).