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

C30H26N2O4S — CID 126043778

IUPACmethyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OCc4ccccc4)c3)c2=O)=N1
InChIInChI=1S/C30H26N2O4S/c1-3-24-26(29(34)35-2)27(22-14-8-5-9-15-22)32-28(33)25(37-30(32)31-24)18-21-13-10-16-23(17-21)36-19-20-11-6-4-7-12-20/h4-18,27H,3,19H2,1-2H3/b25-18+/t27-/m0/s1
InChIKeyNGZQWKWIIBZWJF-XKGHIZKOSA-N
MW510.62 g/mol
LogP4.38
Rot. Bonds7

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

methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126043778) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126043778
Molecular FormulaC30H26N2O4S
Molecular Weight510.62 g/mol
Exact Mass510.16
IUPAC Namemethyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OCc4ccccc4)c3)c2=O)=N1
InChIInChI=1S/C30H26N2O4S/c1-3-24-26(29(34)35-2)27(22-14-8-5-9-15-22)32-28(33)25(37-30(32)31-24)18-21-13-10-16-23(17-21)36-19-20-11-6-4-7-12-20/h4-18,27H,3,19H2,1-2H3/b25-18+/t27-/m0/s1
InChIKeyNGZQWKWIIBZWJF-XKGHIZKOSA-N
XLogP4.38
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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,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)-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 (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 (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038796
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,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 (2Z,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039458
methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056792
methyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044894
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-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038150

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OCc4ccccc4)c3)c2=O)=N1.
What is the InChIKey of methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NGZQWKWIIBZWJF-XKGHIZKOSA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-3-24-26(29(34)35-2)27(22-14-8-5-9-15-22)32-28(33)25(37-30(32)31-24)18-21-13-10-16-23(17-21)36-19-20-11-6-4-7-12-20/h4-18,27H,3,19H2,1-2H3/b25-18+/t27-/m0/s1.
What are the key properties of methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 510.62 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126043778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).