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

C30H24Cl2N2O4S — CID 126041400

IUPACmethyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)c2=O)=N1
InChIInChI=1S/C30H24Cl2N2O4S/c1-3-24-26(29(36)37-2)27(20-9-5-4-6-10-20)34-28(35)25(39-30(34)33-24)16-18-8-7-11-21(14-18)38-17-19-12-13-22(31)23(32)15-19/h4-16,27H,3,17H2,1-2H3/b25-16-/t27-/m0/s1
InChIKeyIQEGVCMQCOBVMX-BIWBSIMWSA-N
MW579.51 g/mol
LogP5.68
Rot. Bonds7

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

methyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126041400) has the molecular formula C30H24Cl2N2O4S and a molecular weight of 579.51 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126041400
Molecular FormulaC30H24Cl2N2O4S
Molecular Weight579.51 g/mol
Exact Mass578.08
IUPAC Namemethyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)c2=O)=N1
InChIInChI=1S/C30H24Cl2N2O4S/c1-3-24-26(29(36)37-2)27(20-9-5-4-6-10-20)34-28(35)25(39-30(34)33-24)16-18-8-7-11-21(14-18)38-17-19-12-13-22(31)23(32)15-19/h4-16,27H,3,17H2,1-2H3/b25-16-/t27-/m0/s1
InChIKeyIQEGVCMQCOBVMX-BIWBSIMWSA-N
XLogP5.68
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043778
methyl (2E,5S)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038599
methyl (2E,5S)-7-ethyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042686
methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126054663
methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038796
methyl (2Z,5R)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036246
methyl (2E,5R)-2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040449
methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049560
methyl (2E,5R)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041977
methyl (2Z,5R)-2-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042574
methyl (2Z,5R)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124549278
methyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040538

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126041400) is methyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)c2=O)=N1.
What is the InChIKey of methyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IQEGVCMQCOBVMX-BIWBSIMWSA-N. The full InChI is InChI=1S/C30H24Cl2N2O4S/c1-3-24-26(29(36)37-2)27(20-9-5-4-6-10-20)34-28(35)25(39-30(34)33-24)16-18-8-7-11-21(14-18)38-17-19-12-13-22(31)23(32)15-19/h4-16,27H,3,17H2,1-2H3/b25-16-/t27-/m0/s1.
What are the key properties of methyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 579.51 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5S)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126041400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).