2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

C31H27N3O6S — CID 21170505

IUPAC2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)cc1
InChIInChI=1S/C31H27N3O6S/c1-3-39-23-14-12-21(13-15-23)28-27(29(37)33-22-9-5-4-6-10-22)19(2)32-31-34(28)30(38)25(41-31)17-20-8-7-11-24(16-20)40-18-26(35)36/h4-17,28H,3,18H2,1-2H3,(H,33,37)(H,35,36)/b25-17+
InChIKeyPGJHPHPFFIQELK-KOEQRZSOSA-N
MW569.64 g/mol
LogP3.74
Rot. Bonds9

About 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 21170505) has the molecular formula C31H27N3O6S and a molecular weight of 569.64 g/mol. Its IUPAC name is 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID21170505
Molecular FormulaC31H27N3O6S
Molecular Weight569.64 g/mol
Exact Mass569.16
IUPAC Name2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)cc1
InChIInChI=1S/C31H27N3O6S/c1-3-39-23-14-12-21(13-15-23)28-27(29(37)33-22-9-5-4-6-10-22)19(2)32-31-34(28)30(38)25(41-31)17-20-8-7-11-24(16-20)40-18-26(35)36/h4-17,28H,3,18H2,1-2H3,(H,33,37)(H,35,36)/b25-17+
InChIKeyPGJHPHPFFIQELK-KOEQRZSOSA-N
XLogP3.74
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 21170505) is 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is CCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)cc1.
What is the InChIKey of 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is PGJHPHPFFIQELK-KOEQRZSOSA-N. The full InChI is InChI=1S/C31H27N3O6S/c1-3-39-23-14-12-21(13-15-23)28-27(29(37)33-22-9-5-4-6-10-22)19(2)32-31-34(28)30(38)25(41-31)17-20-8-7-11-24(16-20)40-18-26(35)36/h4-17,28H,3,18H2,1-2H3,(H,33,37)(H,35,36)/b25-17+.
What are the key properties of 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 569.64 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 21170505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).