ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H19N3O6S — CID 11947621

IUPACethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H19N3O6S/c1-3-32-24(31)18-12(2)26-25-28(20(18)13-8-9-16-17(10-13)34-11-33-16)23(30)21(35-25)19-14-6-4-5-7-15(14)27-22(19)29/h4-10,20H,3,11H2,1-2H3,(H,27,29)/b21-19-
InChIKeyUWZVEZQKYZYGLT-VZCXRCSSSA-N
MW489.51 g/mol
LogP1.85
Rot. Bonds3

About ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11947621) has the molecular formula C25H19N3O6S and a molecular weight of 489.51 g/mol. Its IUPAC name is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID11947621
Molecular FormulaC25H19N3O6S
Molecular Weight489.51 g/mol
Exact Mass489.10
IUPAC Nameethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H19N3O6S/c1-3-32-24(31)18-12(2)26-25-28(20(18)13-8-9-16-17(10-13)34-11-33-16)23(30)21(35-25)19-14-6-4-5-7-15(14)27-22(19)29/h4-10,20H,3,11H2,1-2H3,(H,27,29)/b21-19-
InChIKeyUWZVEZQKYZYGLT-VZCXRCSSSA-N
XLogP1.85
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11947621) is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is UWZVEZQKYZYGLT-VZCXRCSSSA-N. The full InChI is InChI=1S/C25H19N3O6S/c1-3-32-24(31)18-12(2)26-25-28(20(18)13-8-9-16-17(10-13)34-11-33-16)23(30)21(35-25)19-14-6-4-5-7-15(14)27-22(19)29/h4-10,20H,3,11H2,1-2H3,(H,27,29)/b21-19-.
What are the key properties of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 489.51 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11947621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).