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

C31H27N3O7S — CID 126037438

IUPACmethyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-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(OC)c3OCc3ccc([N+](=O)[O-])cc3)c2=O)=N1
InChIInChI=1S/C31H27N3O7S/c1-4-23-26(30(36)40-3)27(20-9-6-5-7-10-20)33-29(35)25(42-31(33)32-23)17-21-11-8-12-24(39-2)28(21)41-18-19-13-15-22(16-14-19)34(37)38/h5-17,27H,4,18H2,1-3H3/b25-17+/t27-/m1/s1
InChIKeyGFNOPBMSTHAMJU-ABBNRAPFSA-N
MW585.64 g/mol
LogP4.29
Rot. Bonds9

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

methyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037438) has the molecular formula C31H27N3O7S and a molecular weight of 585.64 g/mol. Its IUPAC name is methyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126037438
Molecular FormulaC31H27N3O7S
Molecular Weight585.64 g/mol
Exact Mass585.16
IUPAC Namemethyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-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(OC)c3OCc3ccc([N+](=O)[O-])cc3)c2=O)=N1
InChIInChI=1S/C31H27N3O7S/c1-4-23-26(30(36)40-3)27(20-9-6-5-7-10-20)33-29(35)25(42-31(33)32-23)17-21-11-8-12-24(39-2)28(21)41-18-19-13-15-22(16-14-19)34(37)38/h5-17,27H,4,18H2,1-3H3/b25-17+/t27-/m1/s1
InChIKeyGFNOPBMSTHAMJU-ABBNRAPFSA-N
XLogP4.29
TPSA122.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.64
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

ethyl (2E,5R)-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126085234
methyl (2E,5R)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041977
methyl (2Z,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039570
methyl (2Z,5S)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043658
methyl (2E,5S)-7-ethyl-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049661
methyl (2E,5S)-7-ethyl-2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040058
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 (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043443
methyl (2Z,5R)-7-ethyl-2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048462
ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126090223
methyl (2Z,5R)-2-[(2-chloro-5-nitrophenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053292
methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053327

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037438) is methyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-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(OC)c3OCc3ccc([N+](=O)[O-])cc3)c2=O)=N1.
What is the InChIKey of methyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GFNOPBMSTHAMJU-ABBNRAPFSA-N. The full InChI is InChI=1S/C31H27N3O7S/c1-4-23-26(30(36)40-3)27(20-9-6-5-7-10-20)33-29(35)25(42-31(33)32-23)17-21-11-8-12-24(39-2)28(21)41-18-19-13-15-22(16-14-19)34(37)38/h5-17,27H,4,18H2,1-3H3/b25-17+/t27-/m1/s1.
What are the key properties of methyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.64 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).