2-methoxyethyl 5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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

2-methoxyethyl 5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4575548) has the molecular formula C31H27ClN2O7S and a molecular weight of 607.08 g/mol. Its IUPAC name is 2-methoxyethyl 5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	2-methoxyethyl 5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	4575548
Molecular Formula	C31H27ClN2O7S
Molecular Weight	607.08 g/mol
Exact Mass	606.12
IUPAC Name	2-methoxyethyl 5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)c1ccc(-c2ccc(C=c3sc4n(c3=O)C(c3ccc(Cl)cc3)C(C(=O)OCCOC)=C(C)N=4)o2)cc1
InChI	InChI=1S/C31H27ClN2O7S/c1-4-39-29(36)21-7-5-19(6-8-21)24-14-13-23(41-24)17-25-28(35)34-27(20-9-11-22(32)12-10-20)26(18(2)33-31(34)42-25)30(37)40-16-15-38-3/h5-14,17,27H,4,15-16H2,1-3H3
InChIKey	ATUGSNUAXHBJDE-UHFFFAOYSA-N
XLogP	4.51
TPSA	109.33 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.08
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4575548) is 2-methoxyethyl 5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)c1ccc(-c2ccc(C=c3sc4n(c3=O)C(c3ccc(Cl)cc3)C(C(=O)OCCOC)=C(C)N=4)o2)cc1.

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

The InChIKey is ATUGSNUAXHBJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O7S/c1-4-39-29(36)21-7-5-19(6-8-21)24-14-13-23(41-24)17-25-28(35)34-27(20-9-11-22(32)12-10-20)26(18(2)33-31(34)42-25)30(37)40-16-15-38-3/h5-14,17,27H,4,15-16H2,1-3H3.

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

2-methoxyethyl 5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 607.08 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4575548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).