ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H24Cl2N2O5S — CID 126145495

IUPACethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC
InChIInChI=1S/C26H24Cl2N2O5S/c1-5-34-20-9-7-15(11-18(20)28)12-21-24(31)30-23(17-13-16(27)8-10-19(17)33-4)22(25(32)35-6-2)14(3)29-26(30)36-21/h7-13,23H,5-6H2,1-4H3/b21-12-/t23-/m1/s1
InChIKeyBMJXVUAAJZXMSI-VVOOWDFBSA-N
MW547.46 g/mol
LogP4.51
Rot. Bonds7

About ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126145495) has the molecular formula C26H24Cl2N2O5S and a molecular weight of 547.46 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126145495
Molecular FormulaC26H24Cl2N2O5S
Molecular Weight547.46 g/mol
Exact Mass546.08
IUPAC Nameethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC
InChIInChI=1S/C26H24Cl2N2O5S/c1-5-34-20-9-7-15(11-18(20)28)12-21-24(31)30-23(17-13-16(27)8-10-19(17)33-4)22(25(32)35-6-2)14(3)29-26(30)36-21/h7-13,23H,5-6H2,1-4H3/b21-12-/t23-/m1/s1
InChIKeyBMJXVUAAJZXMSI-VVOOWDFBSA-N
XLogP4.51
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126065357
ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6510768
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543329
ethyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23740023
(2E,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107408
ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124646929
ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1009706
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 (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598848
ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5431883
2-[2,6-dichloro-4-[[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 4094881
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126145495) is ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(Cl)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC.
What is the InChIKey of ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BMJXVUAAJZXMSI-VVOOWDFBSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5S/c1-5-34-20-9-7-15(11-18(20)28)12-21-24(31)30-23(17-13-16(27)8-10-19(17)33-4)22(25(32)35-6-2)14(3)29-26(30)36-21/h7-13,23H,5-6H2,1-4H3/b21-12-/t23-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 547.46 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126145495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).