ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H21N3O5S — CID 19574810

IUPACethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccncc3)c(=O)n2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H21N3O5S/c1-2-34-27(33)23-24(18-6-4-3-5-7-18)30-28-31(25(23)19-8-9-20-21(15-19)36-16-35-20)26(32)22(37-28)14-17-10-12-29-13-11-17/h3-15,25H,2,16H2,1H3/b22-14+
InChIKeyNVNAIJREYDDYOT-HYARGMPZSA-N
MW511.56 g/mol
LogP3.06
Rot. Bonds5

About ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 19574810) has the molecular formula C28H21N3O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID19574810
Molecular FormulaC28H21N3O5S
Molecular Weight511.56 g/mol
Exact Mass511.12
IUPAC Nameethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccncc3)c(=O)n2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H21N3O5S/c1-2-34-27(33)23-24(18-6-4-3-5-7-18)30-28-31(25(23)19-8-9-20-21(15-19)36-16-35-20)26(32)22(37-28)14-17-10-12-29-13-11-17/h3-15,25H,2,16H2,1H3/b22-14+
InChIKeyNVNAIJREYDDYOT-HYARGMPZSA-N
XLogP3.06
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98094019
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
ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98155594
ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441549
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)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5290801
2-[4-[(E)-[(5R)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid
CID 126021387
ethyl (2E)-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21231268
ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98093615
ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442491
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126159917
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207653

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 19574810) is ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccncc3)c(=O)n2C1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NVNAIJREYDDYOT-HYARGMPZSA-N. The full InChI is InChI=1S/C28H21N3O5S/c1-2-34-27(33)23-24(18-6-4-3-5-7-18)30-28-31(25(23)19-8-9-20-21(15-19)36-16-35-20)26(32)22(37-28)14-17-10-12-29-13-11-17/h3-15,25H,2,16H2,1H3/b22-14+.
What are the key properties of ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 511.56 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 19574810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).