ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22N2O5S2 — CID 2871692

IUPACethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2C1c1ccc(SC)cc1
InChIInChI=1S/C25H22N2O5S2/c1-4-30-24(29)21-14(2)26-25-27(22(21)16-6-8-17(33-3)9-7-16)23(28)20(34-25)12-15-5-10-18-19(11-15)32-13-31-18/h5-12,22H,4,13H2,1-3H3
InChIKeyNAXFUELQGYZGDG-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.25
Rot. Bonds5

About ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2871692) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2871692
Molecular FormulaC25H22N2O5S2
Molecular Weight494.59 g/mol
Exact Mass494.10
IUPAC Nameethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2C1c1ccc(SC)cc1
InChIInChI=1S/C25H22N2O5S2/c1-4-30-24(29)21-14(2)26-25-27(22(21)16-6-8-17(33-3)9-7-16)23(28)20(34-25)12-15-5-10-18-19(11-15)32-13-31-18/h5-12,22H,4,13H2,1-3H3
InChIKeyNAXFUELQGYZGDG-UHFFFAOYSA-N
XLogP3.25
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl (2E)-5-(4-acetyloxyphenyl)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11947575
ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2858969
ethyl (2Z,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557366
ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2298497
ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1026851
ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286720
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5337040
ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2289869
ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124671166
ethyl 2-[(4-chlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871095
ethyl (2Z)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6275402
ethyl 2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3665850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2871692) is ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2C1c1ccc(SC)cc1.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NAXFUELQGYZGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S2/c1-4-30-24(29)21-14(2)26-25-27(22(21)16-6-8-17(33-3)9-7-16)23(28)20(34-25)12-15-5-10-18-19(11-15)32-13-31-18/h5-12,22H,4,13H2,1-3H3.
What are the key properties of ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2871692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).