2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

C26H24N2O7S — CID 6113930

IUPAC2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2C1c1ccccc1OC
InChIInChI=1S/C26H24N2O7S/c1-4-34-25(32)22-15(2)27-26-28(23(22)18-10-5-6-11-19(18)33-3)24(31)20(36-26)13-16-8-7-9-17(12-16)35-14-21(29)30/h5-13,23H,4,14H2,1-3H3,(H,29,30)/b20-13-
InChIKeyIJOMFFGZFKANAJ-MOSHPQCFSA-N
MW508.55 g/mol
LogP2.27
Rot. Bonds8

About 2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 6113930) has the molecular formula C26H24N2O7S and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID6113930
Molecular FormulaC26H24N2O7S
Molecular Weight508.55 g/mol
Exact Mass508.13
IUPAC Name2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2C1c1ccccc1OC
InChIInChI=1S/C26H24N2O7S/c1-4-34-25(32)22-15(2)27-26-28(23(22)18-10-5-6-11-19(18)33-3)24(31)20(36-26)13-16-8-7-9-17(12-16)35-14-21(29)30/h5-13,23H,4,14H2,1-3H3,(H,29,30)/b20-13-
InChIKeyIJOMFFGZFKANAJ-MOSHPQCFSA-N
XLogP2.27
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-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-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 6113930) is 2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2C1c1ccccc1OC.
What is the InChIKey of 2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is IJOMFFGZFKANAJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H24N2O7S/c1-4-34-25(32)22-15(2)27-26-28(23(22)18-10-5-6-11-19(18)33-3)24(31)20(36-26)13-16-8-7-9-17(12-16)35-14-21(29)30/h5-13,23H,4,14H2,1-3H3,(H,29,30)/b20-13-.
What are the key properties of 2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 508.55 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6113930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).