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

C31H27N3O7S — CID 126085234

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C31H27N3O7S/c1-4-40-30(36)26-19(2)32-31-33(27(26)21-9-6-5-7-10-21)29(35)25(42-31)17-22-11-8-12-24(39-3)28(22)41-18-20-13-15-23(16-14-20)34(37)38/h5-17,27H,4,18H2,1-3H3/b25-17+/t27-/m1/s1
InChIKeyDLTQSSNVRDWLCD-ABBNRAPFSA-N
MW585.64 g/mol
LogP4.29
Rot. Bonds9

About 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

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 (PubChem CID 126085234) has the molecular formula C31H27N3O7S and a molecular weight of 585.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126085234
Molecular FormulaC31H27N3O7S
Molecular Weight585.64 g/mol
Exact Mass585.16
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C31H27N3O7S/c1-4-40-30(36)26-19(2)32-31-33(27(26)21-9-6-5-7-10-21)29(35)25(42-31)17-22-11-8-12-24(39-3)28(22)41-18-20-13-15-23(16-14-20)34(37)38/h5-17,27H,4,18H2,1-3H3/b25-17+/t27-/m1/s1
InChIKeyDLTQSSNVRDWLCD-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 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 with MolForge

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Related Compounds

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
ethyl (2Z,5R)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543759
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
ethyl (2E)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21171062
ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543422
ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3112430
ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256844
ethyl 2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2853807
ethyl 7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2879519
ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254463
ethyl (2Z)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6119024
ethyl (2Z,5R)-2-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is DLTQSSNVRDWLCD-ABBNRAPFSA-N. The full InChI is InChI=1S/C31H27N3O7S/c1-4-40-30(36)26-19(2)32-31-33(27(26)21-9-6-5-7-10-21)29(35)25(42-31)17-22-11-8-12-24(39-3)28(22)41-18-20-13-15-23(16-14-20)34(37)38/h5-17,27H,4,18H2,1-3H3/b25-17+/t27-/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 126085234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).