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

C27H26Cl2N2O5S — CID 126038228

IUPACethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(Cl)ccc3OC)c2=O)=N1
InChIInChI=1S/C27H26Cl2N2O5S/c1-5-7-19-23(26(33)36-6-2)24(18-14-17(29)9-11-21(18)35-4)31-25(32)22(37-27(31)30-19)13-15-12-16(28)8-10-20(15)34-3/h8-14,24H,5-7H2,1-4H3/b22-13+/t24-/m1/s1
InChIKeyBFWUAYDTOBZLCA-LYRGBEMXSA-N
MW561.49 g/mol
LogP4.90
Rot. Bonds8

About 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

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 (PubChem CID 126038228) has the molecular formula C27H26Cl2N2O5S and a molecular weight of 561.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126038228
Molecular FormulaC27H26Cl2N2O5S
Molecular Weight561.49 g/mol
Exact Mass560.09
IUPAC Nameethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(Cl)ccc3OC)c2=O)=N1
InChIInChI=1S/C27H26Cl2N2O5S/c1-5-7-19-23(26(33)36-6-2)24(18-14-17(29)9-11-21(18)35-4)31-25(32)22(37-27(31)30-19)13-15-12-16(28)8-10-20(15)34-3/h8-14,24H,5-7H2,1-4H3/b22-13+/t24-/m1/s1
InChIKeyBFWUAYDTOBZLCA-LYRGBEMXSA-N
XLogP4.90
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
ethyl (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056706
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047523
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,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,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126057179
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,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126057178
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056840
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048256
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,5R)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(Cl)ccc3OC)c2=O)=N1.
What is the InChIKey of 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?
The InChIKey is BFWUAYDTOBZLCA-LYRGBEMXSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5S/c1-5-7-19-23(26(33)36-6-2)24(18-14-17(29)9-11-21(18)35-4)31-25(32)22(37-27(31)30-19)13-15-12-16(28)8-10-20(15)34-3/h8-14,24H,5-7H2,1-4H3/b22-13+/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 561.49 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126038228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).