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

C30H22FI2N3O6S — CID 126097583

IUPACethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4F)c(I)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H22FI2N3O6S/c1-3-41-29(38)25-16(2)34-30-35(26(25)18-8-6-9-20(14-18)36(39)40)28(37)24(43-30)13-17-11-22(32)27(23(33)12-17)42-15-19-7-4-5-10-21(19)31/h4-14,26H,3,15H2,1-2H3/b24-13+/t26-/m1/s1
InChIKeyRVGMBPIRHZVFMK-DJTCXORXSA-N
MW825.39 g/mol
LogP5.63
Rot. Bonds8

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

ethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126097583) has the molecular formula C30H22FI2N3O6S and a molecular weight of 825.39 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126097583
Molecular FormulaC30H22FI2N3O6S
Molecular Weight825.39 g/mol
Exact Mass824.93
IUPAC Nameethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4F)c(I)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H22FI2N3O6S/c1-3-41-29(38)25-16(2)34-30-35(26(25)18-8-6-9-20(14-18)36(39)40)28(37)24(43-30)13-17-11-22(32)27(23(33)12-17)42-15-19-7-4-5-10-21(19)31/h4-14,26H,3,15H2,1-2H3/b24-13+/t26-/m1/s1
InChIKeyRVGMBPIRHZVFMK-DJTCXORXSA-N
XLogP5.63
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126089568
ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038887
ethyl (5S)-2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444969
ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21235754
ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598299
ethyl (2E)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21168148
ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11947571
ethyl 7-methyl-5-(3-nitrophenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2872769
ethyl (2E,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126371378
ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 44537370
ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3795677
ethyl (2Z,5S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053932

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126097583) is ethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4F)c(I)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RVGMBPIRHZVFMK-DJTCXORXSA-N. The full InChI is InChI=1S/C30H22FI2N3O6S/c1-3-41-29(38)25-16(2)34-30-35(26(25)18-8-6-9-20(14-18)36(39)40)28(37)24(43-30)13-17-11-22(32)27(23(33)12-17)42-15-19-7-4-5-10-21(19)31/h4-14,26H,3,15H2,1-2H3/b24-13+/t26-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 825.39 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126097583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).