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

C37H31ClN2O6S — CID 124586714

IUPACethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C37H31ClN2O6S/c1-4-45-36(42)32-33(24-10-6-5-7-11-24)39-37-40(34(32)25-16-19-29(43-2)30(21-25)44-3)35(41)31(47-37)20-23-14-17-27(18-15-23)46-22-26-12-8-9-13-28(26)38/h5-21,34H,4,22H2,1-3H3/b31-20-/t34-/m1/s1
InChIKeyFLCJLGRAQIRDHL-JBVGNYNVSA-N
MW667.18 g/mol
LogP6.19
Rot. Bonds10

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

ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124586714) has the molecular formula C37H31ClN2O6S and a molecular weight of 667.18 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124586714
Molecular FormulaC37H31ClN2O6S
Molecular Weight667.18 g/mol
Exact Mass666.16
IUPAC Nameethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C37H31ClN2O6S/c1-4-45-36(42)32-33(24-10-6-5-7-11-24)39-37-40(34(32)25-16-19-29(43-2)30(21-25)44-3)35(41)31(47-37)20-23-14-17-27(18-15-23)46-22-26-12-8-9-13-28(26)38/h5-21,34H,4,22H2,1-3H3/b31-20-/t34-/m1/s1
InChIKeyFLCJLGRAQIRDHL-JBVGNYNVSA-N
XLogP6.19
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.18
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl (2Z)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207439
ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586597
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207784
ethyl (2Z)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207547
ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126341341
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597297
ethyl (2E,5S)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124601996
ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004565
ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126021322
ethyl (2Z,5S)-2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124602097
ethyl (2Z)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206735
ethyl (2Z,5R)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557222

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124586714) is ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FLCJLGRAQIRDHL-JBVGNYNVSA-N. The full InChI is InChI=1S/C37H31ClN2O6S/c1-4-45-36(42)32-33(24-10-6-5-7-11-24)39-37-40(34(32)25-16-19-29(43-2)30(21-25)44-3)35(41)31(47-37)20-23-14-17-27(18-15-23)46-22-26-12-8-9-13-28(26)38/h5-21,34H,4,22H2,1-3H3/b31-20-/t34-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 667.18 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124586714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).