(2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione

C15H12N2O4S — CID 27235171

IUPAC(2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione
SMILESC[C@H]1CC(=O)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=N1
InChIInChI=1S/C15H12N2O4S/c1-8-4-13(18)17-14(19)12(22-15(17)16-8)6-9-2-3-10-11(5-9)21-7-20-10/h2-3,5-6,8H,4,7H2,1H3/b12-6+/t8-/m0/s1
InChIKeyPLMBJFGIZSLEDQ-UGZWPXFQSA-N
MW316.34 g/mol
LogP0.52
Rot. Bonds1

About (2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione

(2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione (PubChem CID 27235171) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is (2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione.

Molecular Properties

Compound Name(2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione
PubChem CID27235171
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name(2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione
SMILESC[C@H]1CC(=O)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=N1
InChIInChI=1S/C15H12N2O4S/c1-8-4-13(18)17-14(19)12(22-15(17)16-8)6-9-2-3-10-11(5-9)21-7-20-10/h2-3,5-6,8H,4,7H2,1H3/b12-6+/t8-/m0/s1
InChIKeyPLMBJFGIZSLEDQ-UGZWPXFQSA-N
XLogP0.52
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23765982
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
(2Z)-5-amino-7-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 5342093
methyl (2E,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40870969
methyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 981962
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one
CID 6300693
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
[2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 1351706
ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1037242
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207391

Frequently Asked Questions

What is the IUPAC name of (2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione?
The IUPAC name of (2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione (CID 27235171) is (2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione.
What is the SMILES notation for (2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione?
The canonical SMILES for (2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione is C[C@H]1CC(=O)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=N1.
What is the InChIKey of (2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione?
The InChIKey is PLMBJFGIZSLEDQ-UGZWPXFQSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-8-4-13(18)17-14(19)12(22-15(17)16-8)6-9-2-3-10-11(5-9)21-7-20-10/h2-3,5-6,8H,4,7H2,1H3/b12-6+/t8-/m0/s1.
What are the key properties of (2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione?
(2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione has a molecular weight of 316.34 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-6,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione is sourced from PubChem (CID 27235171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).