ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H21ClF3N3O4S — CID 124599604

IUPACethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-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\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H21ClF3N3O4S/c1-2-41-29(40)25-26(19-9-11-22(32)12-10-19)38-28(39)24(43-30(38)37-27(25)31(33,34)35)15-18-7-13-23(14-8-18)42-17-21-6-4-3-5-20(21)16-36/h3-15,26H,2,17H2,1H3/b24-15-/t26-/m1/s1
InChIKeyKXDXPKOALJFJOV-LMSRTUJASA-N
MW624.04 g/mol
LogP5.44
Rot. Bonds7

About ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599604) has the molecular formula C31H21ClF3N3O4S and a molecular weight of 624.04 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124599604
Molecular FormulaC31H21ClF3N3O4S
Molecular Weight624.04 g/mol
Exact Mass623.09
IUPAC Nameethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-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\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H21ClF3N3O4S/c1-2-41-29(40)25-26(19-9-11-22(32)12-10-19)38-28(39)24(43-30(38)37-27(25)31(33,34)35)15-18-7-13-23(14-8-18)42-17-21-6-4-3-5-20(21)16-36/h3-15,26H,2,17H2,1H3/b24-15-/t26-/m1/s1
InChIKeyKXDXPKOALJFJOV-LMSRTUJASA-N
XLogP5.44
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.04
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129420669
ethyl (2E)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 75409308
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3,5-dibromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598527
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124530905
ethyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599599
ethyl 2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3394862
ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98093581
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3-(cyanomethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124530903
ethyl (2Z,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599404
ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126088833
ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98336310
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124581938

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599604) is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-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\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KXDXPKOALJFJOV-LMSRTUJASA-N. The full InChI is InChI=1S/C31H21ClF3N3O4S/c1-2-41-29(40)25-26(19-9-11-22(32)12-10-19)38-28(39)24(43-30(38)37-27(25)31(33,34)35)15-18-7-13-23(14-8-18)42-17-21-6-4-3-5-20(21)16-36/h3-15,26H,2,17H2,1H3/b24-15-/t26-/m1/s1.
What are the key properties of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 624.04 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).