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

C33H30BrFN2O4S — CID 40733649

IUPACethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCc3ccccc3F)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C33H30BrFN2O4S/c1-5-40-32(39)29-20(4)36-33-37(30(29)22-12-10-21(11-13-22)19(2)3)31(38)28(42-33)17-24-16-25(34)14-15-27(24)41-18-23-8-6-7-9-26(23)35/h6-17,19,30H,5,18H2,1-4H3/b28-17+/t30-/m1/s1
InChIKeyLBPZZKXWRVLBKG-ITNPZBTBSA-N
MW649.58 g/mol
LogP6.40
Rot. Bonds8

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

ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40733649) has the molecular formula C33H30BrFN2O4S and a molecular weight of 649.58 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID40733649
Molecular FormulaC33H30BrFN2O4S
Molecular Weight649.58 g/mol
Exact Mass648.11
IUPAC Nameethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCc3ccccc3F)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C33H30BrFN2O4S/c1-5-40-32(39)29-20(4)36-33-37(30(29)22-12-10-21(11-13-22)19(2)3)31(38)28(42-33)17-24-16-25(34)14-15-27(24)41-18-23-8-6-7-9-26(23)35/h6-17,19,30H,5,18H2,1-4H3/b28-17+/t30-/m1/s1
InChIKeyLBPZZKXWRVLBKG-ITNPZBTBSA-N
XLogP6.40
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.58
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (5R)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445268
ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055335
ethyl 2-[(5-bromo-2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3524924
ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3886412
ethyl (2E,5R)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40733634
ethyl (2E,5S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126035889
ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126095571
ethyl 2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4688871
ethyl 2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4614769
ethyl (2E,5R)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126028243
ethyl 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3673214
ethyl (2Z,5R)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052962

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40733649) is ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCc3ccccc3F)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LBPZZKXWRVLBKG-ITNPZBTBSA-N. The full InChI is InChI=1S/C33H30BrFN2O4S/c1-5-40-32(39)29-20(4)36-33-37(30(29)22-12-10-21(11-13-22)19(2)3)31(38)28(42-33)17-24-16-25(34)14-15-27(24)41-18-23-8-6-7-9-26(23)35/h6-17,19,30H,5,18H2,1-4H3/b28-17+/t30-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 649.58 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40733649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).