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

C29H24N2O4S — CID 126038796

IUPACmethyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cccc(Oc4ccccc4)c3)c2=O)=N1
InChIInChI=1S/C29H24N2O4S/c1-3-23-25(28(33)34-2)26(20-12-6-4-7-13-20)31-27(32)24(36-29(31)30-23)18-19-11-10-16-22(17-19)35-21-14-8-5-9-15-21/h4-18,26H,3H2,1-2H3/b24-18-/t26-/m1/s1
InChIKeyCWSJOVDFPPLDAC-OKGRRGNVSA-N
MW496.59 g/mol
LogP4.59
Rot. Bonds6

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

methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126038796) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126038796
Molecular FormulaC29H24N2O4S
Molecular Weight496.59 g/mol
Exact Mass496.15
IUPAC Namemethyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cccc(Oc4ccccc4)c3)c2=O)=N1
InChIInChI=1S/C29H24N2O4S/c1-3-23-25(28(33)34-2)26(20-12-6-4-7-13-20)31-27(32)24(36-29(31)30-23)18-19-11-10-16-22(17-19)35-21-14-8-5-9-15-21/h4-18,26H,3H2,1-2H3/b24-18-/t26-/m1/s1
InChIKeyCWSJOVDFPPLDAC-OKGRRGNVSA-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 methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049560
methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126054663
methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043778
methyl (2Z,5S)-7-ethyl-2-[(3-fluorophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042980
methyl (2E,5R)-2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040449
methyl (2E,5S)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038599
methyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041400
methyl (2E,5S)-7-ethyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042686
methyl (2Z,5R)-7-ethyl-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040441
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
methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039574
methyl (2Z,5S)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042947

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126038796) is methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cccc(Oc4ccccc4)c3)c2=O)=N1.
What is the InChIKey of methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CWSJOVDFPPLDAC-OKGRRGNVSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-3-23-25(28(33)34-2)26(20-12-6-4-7-13-20)31-27(32)24(36-29(31)30-23)18-19-11-10-16-22(17-19)35-21-14-8-5-9-15-21/h4-18,26H,3H2,1-2H3/b24-18-/t26-/m1/s1.
What are the key properties of methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z,5R)-7-ethyl-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 methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126038796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).