ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H26BrClN2O6S — CID 126045110

IUPACethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(Br)c(O)c(OC)c3)c2=O)=N1
InChIInChI=1S/C27H26BrClN2O6S/c1-5-7-18-22(26(34)37-6-2)23(16-13-15(29)8-9-19(16)35-3)31-25(33)21(38-27(31)30-18)12-14-10-17(28)24(32)20(11-14)36-4/h8-13,23,32H,5-7H2,1-4H3/b21-12+/t23-/m1/s1
InChIKeyVKPHVYDOISKLFZ-YOKWNPFVSA-N
MW621.94 g/mol
LogP4.72
Rot. Bonds8

About ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045110) has the molecular formula C27H26BrClN2O6S and a molecular weight of 621.94 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126045110
Molecular FormulaC27H26BrClN2O6S
Molecular Weight621.94 g/mol
Exact Mass620.04
IUPAC Nameethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(Br)c(O)c(OC)c3)c2=O)=N1
InChIInChI=1S/C27H26BrClN2O6S/c1-5-7-18-22(26(34)37-6-2)23(16-13-15(29)8-9-19(16)35-3)31-25(33)21(38-27(31)30-18)12-14-10-17(28)24(32)20(11-14)36-4/h8-13,23,32H,5-7H2,1-4H3/b21-12+/t23-/m1/s1
InChIKeyVKPHVYDOISKLFZ-YOKWNPFVSA-N
XLogP4.72
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.94
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049616
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048201
ethyl (2E,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042781
ethyl (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036167
ethyl (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036530
ethyl (2E,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053301
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053309
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(5-chloro-2-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038228
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046005
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126050539
ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048747
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043671

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045110) is ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(Br)c(O)c(OC)c3)c2=O)=N1.
What is the InChIKey of ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VKPHVYDOISKLFZ-YOKWNPFVSA-N. The full InChI is InChI=1S/C27H26BrClN2O6S/c1-5-7-18-22(26(34)37-6-2)23(16-13-15(29)8-9-19(16)35-3)31-25(33)21(38-27(31)30-18)12-14-10-17(28)24(32)20(11-14)36-4/h8-13,23,32H,5-7H2,1-4H3/b21-12+/t23-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 621.94 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).