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

C31H24ClI2N3O6S — CID 126361611

IUPACethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-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(OCc4ccc(Cl)cc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C31H24ClI2N3O6S/c1-4-42-30(39)26-17(3)35-31-36(27(26)20-8-5-16(2)24(14-20)37(40)41)29(38)25(44-31)13-19-11-22(33)28(23(34)12-19)43-15-18-6-9-21(32)10-7-18/h5-14,27H,4,15H2,1-3H3/b25-13+/t27-/m1/s1
InChIKeyFZTFDFKVVYXWSE-CCVBWGSMSA-N
MW855.88 g/mol
LogP6.46
Rot. Bonds8

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

ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126361611) has the molecular formula C31H24ClI2N3O6S and a molecular weight of 855.88 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126361611
Molecular FormulaC31H24ClI2N3O6S
Molecular Weight855.88 g/mol
Exact Mass854.92
IUPAC Nameethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-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(OCc4ccc(Cl)cc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C31H24ClI2N3O6S/c1-4-42-30(39)26-17(3)35-31-36(27(26)20-8-5-16(2)24(14-20)37(40)41)29(38)25(44-31)13-19-11-22(33)28(23(34)12-19)43-15-18-6-9-21(32)10-7-18/h5-14,27H,4,15H2,1-3H3/b25-13+/t27-/m1/s1
InChIKeyFZTFDFKVVYXWSE-CCVBWGSMSA-N
XLogP6.46
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.88
LogP ≤ 56.46
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'}

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

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Related Compounds

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,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126150071
ethyl (2E,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126189119
ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126148846
ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]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 126053744
ethyl (2E,5S)-2-[(4-chloro-3-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555174
ethyl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126189045
ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126187542
ethyl (2E,5S)-2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124553803
ethyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4258705
ethyl (2E,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126186525
ethyl (2E,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126148515

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)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 126361611) is ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-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-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-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(OCc4ccc(Cl)cc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FZTFDFKVVYXWSE-CCVBWGSMSA-N. The full InChI is InChI=1S/C31H24ClI2N3O6S/c1-4-42-30(39)26-17(3)35-31-36(27(26)20-8-5-16(2)24(14-20)37(40)41)29(38)25(44-31)13-19-11-22(33)28(23(34)12-19)43-15-18-6-9-21(32)10-7-18/h5-14,27H,4,15H2,1-3H3/b25-13+/t27-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 855.88 g/mol, XLogP of 6.46, 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-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126361611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).