ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H27Cl2N3O6S — CID 126044591

IUPACethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C29H27Cl2N3O6S/c1-6-38-28(36)24-16(4)33-29-34(25(24)18-7-8-21(40-15(2)3)22(14-18)37-5)27(35)23(41-29)13-17-11-19(30)26(20(31)12-17)39-10-9-32/h7-8,11-15,25H,6,10H2,1-5H3/b23-13-/t25-/m0/s1
InChIKeyUVPXNEPUZXDACY-PLQXQRLBSA-N
MW616.52 g/mol
LogP4.80
Rot. Bonds9

About ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044591) has the molecular formula C29H27Cl2N3O6S and a molecular weight of 616.52 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126044591
Molecular FormulaC29H27Cl2N3O6S
Molecular Weight616.52 g/mol
Exact Mass615.10
IUPAC Nameethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C29H27Cl2N3O6S/c1-6-38-28(36)24-16(4)33-29-34(25(24)18-7-8-21(40-15(2)3)22(14-18)37-5)27(35)23(41-29)13-17-11-19(30)26(20(31)12-17)39-10-9-32/h7-8,11-15,25H,6,10H2,1-5H3/b23-13-/t25-/m0/s1
InChIKeyUVPXNEPUZXDACY-PLQXQRLBSA-N
XLogP4.80
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041975
ethyl (2Z,5R)-2-[[4-(cyanomethoxy)-3,5-diiodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042775
ethyl (2Z,5R)-2-[[3,5-dichloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040653
ethyl (2Z,5S)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124554802
ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5202974
ethyl (2E,5R)-2-[[5-chloro-2-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039665
ethyl (2Z,5S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045963
ethyl (2Z,5R)-2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044142
ethyl (2Z,5S)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041314
ethyl (2Z,5R)-2-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053877
ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039608
ethyl (2E,5S)-2-[[2-(cyanomethoxy)-3,5-diiodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047848

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044591) is ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is UVPXNEPUZXDACY-PLQXQRLBSA-N. The full InChI is InChI=1S/C29H27Cl2N3O6S/c1-6-38-28(36)24-16(4)33-29-34(25(24)18-7-8-21(40-15(2)3)22(14-18)37-5)27(35)23(41-29)13-17-11-19(30)26(20(31)12-17)39-10-9-32/h7-8,11-15,25H,6,10H2,1-5H3/b23-13-/t25-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.52 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).