prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3523347) has the molecular formula C31H34N2O7S and a molecular weight of 578.69 g/mol. Its IUPAC name is prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	3523347
Molecular Formula	C31H34N2O7S
Molecular Weight	578.69 g/mol
Exact Mass	578.21
IUPAC Name	prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OCC)c3)c(=O)n2C1c1ccc(OCCCC)c(OC)c1
InChI	InChI=1S/C31H34N2O7S/c1-6-9-15-39-23-13-11-21(18-25(23)37-5)28-27(30(36)40-14-7-2)19(4)32-31-33(28)29(35)26(41-31)17-20-10-12-22(34)24(16-20)38-8-3/h7,10-13,16-18,28,34H,2,6,8-9,14-15H2,1,3-5H3
InChIKey	HZHGPDCSWXQSRH-UHFFFAOYSA-N
XLogP	4.26
TPSA	108.58 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3523347) is prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OCC)c3)c(=O)n2C1c1ccc(OCCCC)c(OC)c1.

What is the InChIKey of prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HZHGPDCSWXQSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7S/c1-6-9-15-39-23-13-11-21(18-25(23)37-5)28-27(30(36)40-14-7-2)19(4)32-31-33(28)29(35)26(41-31)17-20-10-12-22(34)24(16-20)38-8-3/h7,10-13,16-18,28,34H,2,6,8-9,14-15H2,1,3-5H3.

What are the key properties of prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 578.69 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-(4-butoxy-3-methoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3523347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).