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

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

ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3118534) has the molecular formula C30H24Cl2N2O7S and a molecular weight of 627.50 g/mol. Its IUPAC name is ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	3118534
Molecular Formula	C30H24Cl2N2O7S
Molecular Weight	627.50 g/mol
Exact Mass	626.07
IUPAC Name	ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
InChI	InChI=1S/C30H24Cl2N2O7S/c1-5-39-29(37)26-15(2)33-30-34(27(26)17-6-10-23(40-16(3)35)24(12-17)38-4)28(36)25(42-30)14-19-8-11-22(41-19)20-9-7-18(31)13-21(20)32/h6-14,27H,5H2,1-4H3
InChIKey	YKTSLXZJRAJNIY-UHFFFAOYSA-N
XLogP	5.30
TPSA	109.33 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.50
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3118534) is ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YKTSLXZJRAJNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N2O7S/c1-5-39-29(37)26-15(2)33-30-34(27(26)17-6-10-23(40-16(3)35)24(12-17)38-4)28(36)25(42-30)14-19-8-11-22(41-19)20-9-7-18(31)13-21(20)32/h6-14,27H,5H2,1-4H3.

What are the key properties of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 627.50 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3118534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).