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

C30H23Br2FN2O4S — CID 126039037

IUPACmethyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc(Br)c3OCc3ccccc3F)c2=O)=N1
InChIInChI=1S/C30H23Br2FN2O4S/c1-3-23-25(29(37)38-2)26(17-9-5-4-6-10-17)35-28(36)24(40-30(35)34-23)14-19-13-20(31)15-21(32)27(19)39-16-18-11-7-8-12-22(18)33/h4-15,26H,3,16H2,1-2H3/b24-14+/t26-/m1/s1
InChIKeyJJSARJZEGJRRSQ-JAYSWQADSA-N
MW686.40 g/mol
LogP6.04
Rot. Bonds7

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

methyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039037) has the molecular formula C30H23Br2FN2O4S and a molecular weight of 686.40 g/mol. Its IUPAC name is methyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126039037
Molecular FormulaC30H23Br2FN2O4S
Molecular Weight686.40 g/mol
Exact Mass683.97
IUPAC Namemethyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc(Br)c3OCc3ccccc3F)c2=O)=N1
InChIInChI=1S/C30H23Br2FN2O4S/c1-3-23-25(29(37)38-2)26(17-9-5-4-6-10-17)35-28(36)24(40-30(35)34-23)14-19-13-20(31)15-21(32)27(19)39-16-18-11-7-8-12-22(18)33/h4-15,26H,3,16H2,1-2H3/b24-14+/t26-/m1/s1
InChIKeyJJSARJZEGJRRSQ-JAYSWQADSA-N
XLogP6.04
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.40
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2E,5R)-2-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041328
methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048149
methyl (2Z,5R)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039395
methyl (2E,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038306
methyl (2E,5R)-2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044261
methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043443
methyl (2Z,5S)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041340
methyl (2Z,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-iodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055754
methyl (2Z,5R)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044041
methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056792
methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041280
methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040336

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039037) is methyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc(Br)c3OCc3ccccc3F)c2=O)=N1.
What is the InChIKey of methyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is JJSARJZEGJRRSQ-JAYSWQADSA-N. The full InChI is InChI=1S/C30H23Br2FN2O4S/c1-3-23-25(29(37)38-2)26(17-9-5-4-6-10-17)35-28(36)24(40-30(35)34-23)14-19-13-20(31)15-21(32)27(19)39-16-18-11-7-8-12-22(18)33/h4-15,26H,3,16H2,1-2H3/b24-14+/t26-/m1/s1.
What are the key properties of methyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 686.40 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).