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

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

2-methoxyethyl 5-(4-chlorophenyl)-2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3449976) has the molecular formula C29H29ClN2O7S and a molecular weight of 585.08 g/mol. Its IUPAC name is 2-methoxyethyl 5-(4-chlorophenyl)-2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]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-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	3449976
Molecular Formula	C29H29ClN2O7S
Molecular Weight	585.08 g/mol
Exact Mass	584.14
IUPAC Name	2-methoxyethyl 5-(4-chlorophenyl)-2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C(C)Oc1ccc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OCCOC)=C(C)N=3)cc1
InChI	InChI=1S/C29H29ClN2O7S/c1-5-37-27(34)18(3)39-22-12-6-19(7-13-22)16-23-26(33)32-25(20-8-10-21(30)11-9-20)24(17(2)31-29(32)40-23)28(35)38-15-14-36-4/h6-13,16,18,25H,5,14-15H2,1-4H3
InChIKey	IJHRRPPPCUBVCS-UHFFFAOYSA-N
XLogP	3.41
TPSA	105.42 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	3.41
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-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]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-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3449976) is 2-methoxyethyl 5-(4-chlorophenyl)-2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]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-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]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-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C(C)Oc1ccc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OCCOC)=C(C)N=3)cc1.

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

The InChIKey is IJHRRPPPCUBVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O7S/c1-5-37-27(34)18(3)39-22-12-6-19(7-13-22)16-23-26(33)32-25(20-8-10-21(30)11-9-20)24(17(2)31-29(32)40-23)28(35)38-15-14-36-4/h6-13,16,18,25H,5,14-15H2,1-4H3.

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

2-methoxyethyl 5-(4-chlorophenyl)-2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.08 g/mol, XLogP of 3.41, 10 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-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3449976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).