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

C36H28N4O10S — CID 126003264

IUPACethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C36H28N4O10S/c1-4-49-35(42)31-32(22-9-6-5-7-10-22)37-36-38(33(31)23-11-8-12-25(19-23)47-2)34(41)30(51-36)18-21-13-15-28(29(17-21)48-3)50-27-16-14-24(39(43)44)20-26(27)40(45)46/h5-20,33H,4H2,1-3H3/b30-18-/t33-/m1/s1
InChIKeyLVLBHOUNLSZLQP-VEOKEAFVSA-N
MW708.71 g/mol
LogP5.56
Rot. Bonds11

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

ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126003264) has the molecular formula C36H28N4O10S and a molecular weight of 708.71 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126003264
Molecular FormulaC36H28N4O10S
Molecular Weight708.71 g/mol
Exact Mass708.15
IUPAC Nameethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C36H28N4O10S/c1-4-49-35(42)31-32(22-9-6-5-7-10-22)37-36-38(33(31)23-11-8-12-25(19-23)47-2)34(41)30(51-36)18-21-13-15-28(29(17-21)48-3)50-27-16-14-24(39(43)44)20-26(27)40(45)46/h5-20,33H,4H2,1-3H3/b30-18-/t33-/m1/s1
InChIKeyLVLBHOUNLSZLQP-VEOKEAFVSA-N
XLogP5.56
TPSA174.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.71
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (2E,5R)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124601849
ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98050369
ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99687897
ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[[4-(3-nitrobenzoyl)oxyphenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126006026
ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004772
ethyl (2E,5R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126161811
ethyl (2E,5S)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126022769
ethyl (2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6086306
ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126009859
ethyl (2Z,5S)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586611
ethyl (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126009509
2-[3-[[(5R)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate
CID 7000234

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126003264) is ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1.
What is the InChIKey of ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LVLBHOUNLSZLQP-VEOKEAFVSA-N. The full InChI is InChI=1S/C36H28N4O10S/c1-4-49-35(42)31-32(22-9-6-5-7-10-22)37-36-38(33(31)23-11-8-12-25(19-23)47-2)34(41)30(51-36)18-21-13-15-28(29(17-21)48-3)50-27-16-14-24(39(43)44)20-26(27)40(45)46/h5-20,33H,4H2,1-3H3/b30-18-/t33-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 708.71 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126003264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).