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

C30H23Cl3N2O5S — CID 40737393

IUPACmethyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4c(Cl)cc(Cl)cc4Cl)c3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C30H23Cl3N2O5S/c1-16-25(29(37)39-3)26(18-7-5-4-6-8-18)35-28(36)24(41-30(35)34-16)12-17-9-10-23(38-2)19(11-17)15-40-27-21(32)13-20(31)14-22(27)33/h4-14,26H,15H2,1-3H3/b24-12-/t26-/m1/s1
InChIKeyDAUMNMXDCIVZEE-HJUDQDPUSA-N
MW629.95 g/mol
LogP5.96
Rot. Bonds7

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

methyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40737393) has the molecular formula C30H23Cl3N2O5S and a molecular weight of 629.95 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID40737393
Molecular FormulaC30H23Cl3N2O5S
Molecular Weight629.95 g/mol
Exact Mass628.04
IUPAC Namemethyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4c(Cl)cc(Cl)cc4Cl)c3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C30H23Cl3N2O5S/c1-16-25(29(37)39-3)26(18-7-5-4-6-8-18)35-28(36)24(41-30(35)34-16)12-17-9-10-23(38-2)19(11-17)15-40-27-21(32)13-20(31)14-22(27)33/h4-14,26H,15H2,1-3H3/b24-12-/t26-/m1/s1
InChIKeyDAUMNMXDCIVZEE-HJUDQDPUSA-N
XLogP5.96
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.95
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl (2E)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11837961
ethyl (2Z)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6181585
methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 102551584
methyl (5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442790
methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124544848
ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40737343
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 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3486521
ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258446
ethyl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98069010
methyl (2E)-5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6264002
methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037813

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40737393) is methyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4c(Cl)cc(Cl)cc4Cl)c3)c(=O)n2[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DAUMNMXDCIVZEE-HJUDQDPUSA-N. The full InChI is InChI=1S/C30H23Cl3N2O5S/c1-16-25(29(37)39-3)26(18-7-5-4-6-8-18)35-28(36)24(41-30(35)34-16)12-17-9-10-23(38-2)19(11-17)15-40-27-21(32)13-20(31)14-22(27)33/h4-14,26H,15H2,1-3H3/b24-12-/t26-/m1/s1.
What are the key properties of methyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 629.95 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40737393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).