prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6167859) has the molecular formula C25H24N2O4S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	6167859
Molecular Formula	C25H24N2O4S2
Molecular Weight	480.61 g/mol
Exact Mass	480.12
IUPAC Name	prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1ccc(OCCC)cc1
InChI	InChI=1S/C25H24N2O4S2/c1-4-12-30-18-10-8-17(9-11-18)22-21(24(29)31-13-5-2)16(3)26-25-27(22)23(28)20(33-25)15-19-7-6-14-32-19/h5-11,14-15,22H,2,4,12-13H2,1,3H3/b20-15-
InChIKey	PCQKTZNWNKONHI-HKWRFOASSA-N
XLogP	3.81
TPSA	69.89 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6167859) is prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1ccc(OCCC)cc1.

What is the InChIKey of prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PCQKTZNWNKONHI-HKWRFOASSA-N. The full InChI is InChI=1S/C25H24N2O4S2/c1-4-12-30-18-10-8-17(9-11-18)22-21(24(29)31-13-5-2)16(3)26-25-27(22)23(28)20(33-25)15-19-7-6-14-32-19/h5-11,14-15,22H,2,4,12-13H2,1,3H3/b20-15-.

What are the key properties of prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6167859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).