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

C30H23Cl3N2O4S — CID 98336310

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H23Cl3N2O4S/c1-3-38-29(37)26-17(2)34-30-35(27(26)19-6-9-21(31)10-7-19)28(36)25(40-30)14-18-4-12-23(13-5-18)39-16-20-8-11-22(32)15-24(20)33/h4-15,27H,3,16H2,1-2H3/b25-14+/t27-/m1/s1
InChIKeyLSLSTHVJQZZXKU-LXYLXTGBSA-N
MW613.95 g/mol
LogP6.34
Rot. Bonds7

About 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

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 (PubChem CID 98336310) has the molecular formula C30H23Cl3N2O4S and a molecular weight of 613.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID98336310
Molecular FormulaC30H23Cl3N2O4S
Molecular Weight613.95 g/mol
Exact Mass612.04
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H23Cl3N2O4S/c1-3-38-29(37)26-17(2)34-30-35(27(26)19-6-9-21(31)10-7-19)28(36)25(40-30)14-18-4-12-23(13-5-18)39-16-20-8-11-22(32)15-24(20)33/h4-15,27H,3,16H2,1-2H3/b25-14+/t27-/m1/s1
InChIKeyLSLSTHVJQZZXKU-LXYLXTGBSA-N
XLogP6.34
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.95
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038395
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
ethyl (2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21213171
ethyl (2Z,5R)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98119349
ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256752
propan-2-yl 2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3980819
ethyl (2E,5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(3,4-diethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99687901
ethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3118587
ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98071186
ethyl 2-[(4-acetyloxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3790812
ethyl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126024604
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004842

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is LSLSTHVJQZZXKU-LXYLXTGBSA-N. The full InChI is InChI=1S/C30H23Cl3N2O4S/c1-3-38-29(37)26-17(2)34-30-35(27(26)19-6-9-21(31)10-7-19)28(36)25(40-30)14-18-4-12-23(13-5-18)39-16-20-8-11-22(32)15-24(20)33/h4-15,27H,3,16H2,1-2H3/b25-14+/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 613.95 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98336310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).