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

C25H21ClN2O3S — CID 2852840

IUPACethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3Cl)c(=O)n2C1C=Cc1ccccc1
InChIInChI=1S/C25H21ClN2O3S/c1-3-31-24(30)22-16(2)27-25-28(20(22)14-13-17-9-5-4-6-10-17)23(29)21(32-25)15-18-11-7-8-12-19(18)26/h4-15,20H,3H2,1-2H3
InChIKeyHHUUMOOWEDSZIQ-UHFFFAOYSA-N
MW464.97 g/mol
LogP4.12
Rot. Bonds5

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

ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2852840) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2852840
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Nameethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3Cl)c(=O)n2C1C=Cc1ccccc1
InChIInChI=1S/C25H21ClN2O3S/c1-3-31-24(30)22-16(2)27-25-28(20(22)14-13-17-9-5-4-6-10-17)23(29)21(32-25)15-18-11-7-8-12-19(18)26/h4-15,20H,3H2,1-2H3
InChIKeyHHUUMOOWEDSZIQ-UHFFFAOYSA-N
XLogP4.12
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11862480
ethyl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40831714
ethyl 2-[(2-fluorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23857888
ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2926811
ethyl 7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5192448
ethyl (2E,5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40831649
ethyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40786318
ethyl (5S)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441966
ethyl (5R)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441967
ethyl (2E,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40831736
methyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2853534
ethyl (2Z)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117069172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2852840) is ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3Cl)c(=O)n2C1C=Cc1ccccc1.
What is the InChIKey of ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HHUUMOOWEDSZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c1-3-31-24(30)22-16(2)27-25-28(20(22)14-13-17-9-5-4-6-10-17)23(29)21(32-25)15-18-11-7-8-12-19(18)26/h4-15,20H,3H2,1-2H3.
What are the key properties of ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 464.97 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2852840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).