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

C25H21FN2O6S — CID 3827190

IUPAC2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C25H21FN2O6S/c1-3-33-24(32)21-14(2)27-25-28(22(21)16-6-8-17(26)9-7-16)23(31)19(35-25)12-15-4-10-18(11-5-15)34-13-20(29)30/h4-12,22H,3,13H2,1-2H3,(H,29,30)
InChIKeyCSPRGWWRNRXUMD-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.40
Rot. Bonds7

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

2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 3827190) has the molecular formula C25H21FN2O6S and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID3827190
Molecular FormulaC25H21FN2O6S
Molecular Weight496.52 g/mol
Exact Mass496.11
IUPAC Name2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C25H21FN2O6S/c1-3-33-24(32)21-14(2)27-25-28(22(21)16-6-8-17(26)9-7-16)23(31)19(35-25)12-15-4-10-18(11-5-15)34-13-20(29)30/h4-12,22H,3,13H2,1-2H3,(H,29,30)
InChIKeyCSPRGWWRNRXUMD-UHFFFAOYSA-N
XLogP2.40
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 3827190) is 2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-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-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-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=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(F)cc1.
What is the InChIKey of 2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is CSPRGWWRNRXUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O6S/c1-3-33-24(32)21-14(2)27-25-28(22(21)16-6-8-17(26)9-7-16)23(31)19(35-25)12-15-4-10-18(11-5-15)34-13-20(29)30/h4-12,22H,3,13H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 496.52 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 3827190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).