ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H25Cl2F3N2O5S — CID 124598862

IUPACethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)c(OC(C)C)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H25Cl2F3N2O5S/c1-5-38-19-12-15(11-18(30)23(19)40-14(3)4)13-20-25(36)35-22(16-7-9-17(29)10-8-16)21(26(37)39-6-2)24(28(31,32)33)34-27(35)41-20/h7-14,22H,5-6H2,1-4H3/b20-13-/t22-/m1/s1
InChIKeyWIICUQUQVKDHAS-VLOXRPPESA-N
MW629.48 g/mol
LogP5.83
Rot. Bonds8

About ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598862) has the molecular formula C28H25Cl2F3N2O5S and a molecular weight of 629.48 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124598862
Molecular FormulaC28H25Cl2F3N2O5S
Molecular Weight629.48 g/mol
Exact Mass628.08
IUPAC Nameethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)c(OC(C)C)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H25Cl2F3N2O5S/c1-5-38-19-12-15(11-18(30)23(19)40-14(3)4)13-20-25(36)35-22(16-7-9-17(29)10-8-16)21(26(37)39-6-2)24(28(31,32)33)34-27(35)41-20/h7-14,22H,5-6H2,1-4H3/b20-13-/t22-/m1/s1
InChIKeyWIICUQUQVKDHAS-VLOXRPPESA-N
XLogP5.83
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598928
ethyl (2Z,5S)-2-[(5-chloro-3-iodo-2-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598626
ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598793
ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598791
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(cyanomethoxy)-3-ethoxy-5-iodophenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598971
ethyl (2Z,5R)-2-[(5-bromo-3-iodo-2-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599498
ethyl (2Z,5S)-2-[[3-bromo-5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598607
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124530963
ethyl (2Z,5R)-2-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599757
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dichloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598549
ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598570
ethyl (2Z,5S)-2-[(3-bromo-5-chloro-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598571

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598862) is ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)c(OC(C)C)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WIICUQUQVKDHAS-VLOXRPPESA-N. The full InChI is InChI=1S/C28H25Cl2F3N2O5S/c1-5-38-19-12-15(11-18(30)23(19)40-14(3)4)13-20-25(36)35-22(16-7-9-17(29)10-8-16)21(26(37)39-6-2)24(28(31,32)33)34-27(35)41-20/h7-14,22H,5-6H2,1-4H3/b20-13-/t22-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 629.48 g/mol, XLogP of 5.83, 8 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-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).