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

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

methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5061217) has the molecular formula C29H22Cl2N2O7S and a molecular weight of 613.48 g/mol. Its IUPAC name is methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	5061217
Molecular Formula	C29H22Cl2N2O7S
Molecular Weight	613.48 g/mol
Exact Mass	612.05
IUPAC Name	methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	COC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
InChI	InChI=1S/C29H22Cl2N2O7S/c1-14-25(28(36)38-4)26(16-5-9-22(39-15(2)34)23(11-16)37-3)33-27(35)24(41-29(33)32-14)13-18-7-10-21(40-18)19-12-17(30)6-8-20(19)31/h5-13,26H,1-4H3
InChIKey	CQYXTCMBQHMNCF-UHFFFAOYSA-N
XLogP	4.91
TPSA	109.33 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.48
LogP ≤ 5	4.91
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 methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5061217) is methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-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 methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is CQYXTCMBQHMNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O7S/c1-14-25(28(36)38-4)26(16-5-9-22(39-15(2)34)23(11-16)37-3)33-27(35)24(41-29(33)32-14)13-18-7-10-21(40-18)19-12-17(30)6-8-20(19)31/h5-13,26H,1-4H3.

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

methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 613.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5061217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).