ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H21ClN2O4S — CID 2860047

IUPACethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O4S/c1-4-31-23(29)20-14(2)26-24-27(21(20)16-8-10-17(25)11-9-16)22(28)19(32-24)13-15-6-5-7-18(12-15)30-3/h5-13,21H,4H2,1-3H3
InChIKeyCYZKXSKOGRBYBN-UHFFFAOYSA-N
MW468.96 g/mol
LogP3.46
Rot. Bonds5

About ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2860047) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2860047
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O4S/c1-4-31-23(29)20-14(2)26-24-27(21(20)16-8-10-17(25)11-9-16)22(28)19(32-24)13-15-6-5-7-18(12-15)30-3/h5-13,21H,4H2,1-3H3
InChIKeyCYZKXSKOGRBYBN-UHFFFAOYSA-N
XLogP3.46
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2Z,5R)-2-[(3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256238
methyl (2Z,5R)-5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124585099
ethyl 5-(4-methoxycarbonylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3382897
ethyl 5-(4-tert-butylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23797072
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256310
ethyl (2E)-2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22303721
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 (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98087040
2-[3-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 124654223
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126091343
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126003766
ethyl 5-(4-chlorophenyl)-2-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5163125

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2860047) is ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3)c(=O)n2C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CYZKXSKOGRBYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-4-31-23(29)20-14(2)26-24-27(21(20)16-8-10-17(25)11-9-16)22(28)19(32-24)13-15-6-5-7-18(12-15)30-3/h5-13,21H,4H2,1-3H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 468.96 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2860047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).