(2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C24H20N2O5S — CID 5287341

IUPAC(2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1
InChIInChI=1S/C24H20N2O5S/c1-13-21(14(2)27)22(16-5-7-17(29-3)8-6-16)26-23(28)20(32-24(26)25-13)11-15-4-9-18-19(10-15)31-12-30-18/h4-11,22H,12H2,1-3H3/b20-11+
InChIKeyRFIVYKZVAUBHIB-RGVLZGJSSA-N
MW448.50 g/mol
LogP2.56
Rot. Bonds4

About (2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 5287341) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is (2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name(2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID5287341
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name(2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1
InChIInChI=1S/C24H20N2O5S/c1-13-21(14(2)27)22(16-5-7-17(29-3)8-6-16)26-23(28)20(32-24(26)25-13)11-15-4-9-18-19(10-15)31-12-30-18/h4-11,22H,12H2,1-3H3/b20-11+
InChIKeyRFIVYKZVAUBHIB-RGVLZGJSSA-N
XLogP2.56
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of (2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 5287341) is (2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for (2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for (2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1.
What is the InChIKey of (2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is RFIVYKZVAUBHIB-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-13-21(14(2)27)22(16-5-7-17(29-3)8-6-16)26-23(28)20(32-24(26)25-13)11-15-4-9-18-19(10-15)31-12-30-18/h4-11,22H,12H2,1-3H3/b20-11+.
What are the key properties of (2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
(2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 448.50 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-acetyl-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 5287341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).