prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5186068) has the molecular formula C38H35N5O8S2 and a molecular weight of 753.86 g/mol. Its IUPAC name is prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	5186068
Molecular Formula	C38H35N5O8S2
Molecular Weight	753.86 g/mol
Exact Mass	753.19
IUPAC Name	prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
InChI	InChI=1S/C38H35N5O8S2/c1-7-19-50-37(46)33-23(2)39-38-43(35(33)26-15-18-30(51-24(3)44)31(20-26)49-6)36(45)32(52-38)21-27-22-42(28-11-9-8-10-12-28)40-34(27)25-13-16-29(17-14-25)53(47,48)41(4)5/h7-18,20-22,35H,1,19H2,2-6H3
InChIKey	DKAXDHSBCBRSKG-UHFFFAOYSA-N
XLogP	4.00
TPSA	151.39 Å²
H-Bond Donors
H-Bond Acceptors	13
Rotatable Bonds	11
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.86
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5186068) is prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]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-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DKAXDHSBCBRSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O8S2/c1-7-19-50-37(46)33-23(2)39-38-43(35(33)26-15-18-30(51-24(3)44)31(20-26)49-6)36(45)32(52-38)21-27-22-42(28-11-9-8-10-12-28)40-34(27)25-13-16-29(17-14-25)53(47,48)41(4)5/h7-18,20-22,35H,1,19H2,2-6H3.

What are the key properties of prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 753.86 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5186068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).