ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6524043) has the molecular formula C37H39ClN2O6S and a molecular weight of 675.25 g/mol. Its IUPAC name is ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	6524043
Molecular Formula	C37H39ClN2O6S
Molecular Weight	675.25 g/mol
Exact Mass	674.22
IUPAC Name	ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCCCCCOc1ccc(OCCOc2ccccc2/C=c2\sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1
InChI	InChI=1S/C37H39ClN2O6S/c1-4-6-7-10-21-44-29-17-19-30(20-18-29)45-22-23-46-31-12-9-8-11-27(31)24-32-35(41)40-34(26-13-15-28(38)16-14-26)33(36(42)43-5-2)25(3)39-37(40)47-32/h8-9,11-20,24,34H,4-7,10,21-23H2,1-3H3/b32-24-
InChIKey	SXJOJODOIDJGDQ-TZHWMEPESA-N
XLogP	6.87
TPSA	88.35 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	15
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.25
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6524043) is ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCCOc1ccc(OCCOc2ccccc2/C=c2\sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1.

What is the InChIKey of ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SXJOJODOIDJGDQ-TZHWMEPESA-N. The full InChI is InChI=1S/C37H39ClN2O6S/c1-4-6-7-10-21-44-29-17-19-30(20-18-29)45-22-23-46-31-12-9-8-11-27(31)24-32-35(41)40-34(26-13-15-28(38)16-14-26)33(36(42)43-5-2)25(3)39-37(40)47-32/h8-9,11-20,24,34H,4-7,10,21-23H2,1-3H3/b32-24-.

What are the key properties of ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 675.25 g/mol, XLogP of 6.87, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(4-chlorophenyl)-2-[[2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6524043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).