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

C24H19FN2O5S — CID 6006809

IUPAC4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C24H19FN2O5S/c1-3-32-23(31)19-13(2)26-24-27(20(19)15-8-10-17(25)11-9-15)21(28)18(33-24)12-14-4-6-16(7-5-14)22(29)30/h4-12,20H,3H2,1-2H3,(H,29,30)/b18-12-
InChIKeyXNKILWFYEHUPLW-PDGQHHTCSA-N
MW466.49 g/mol
LogP2.64
Rot. Bonds5

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

4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid (PubChem CID 6006809) has the molecular formula C24H19FN2O5S and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
PubChem CID6006809
Molecular FormulaC24H19FN2O5S
Molecular Weight466.49 g/mol
Exact Mass466.10
IUPAC Name4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C24H19FN2O5S/c1-3-32-23(31)19-13(2)26-24-27(20(19)15-8-10-17(25)11-9-15)21(28)18(33-24)12-14-4-6-16(7-5-14)22(29)30/h4-12,20H,3H2,1-2H3,(H,29,30)/b18-12-
InChIKeyXNKILWFYEHUPLW-PDGQHHTCSA-N
XLogP2.64
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid (CID 6006809) is 4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2C1c1ccc(F)cc1.
What is the InChIKey of 4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid?
The InChIKey is XNKILWFYEHUPLW-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H19FN2O5S/c1-3-32-23(31)19-13(2)26-24-27(20(19)15-8-10-17(25)11-9-15)21(28)18(33-24)12-14-4-6-16(7-5-14)22(29)30/h4-12,20H,3H2,1-2H3,(H,29,30)/b18-12-.
What are the key properties of 4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid?
4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid has a molecular weight of 466.49 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid is sourced from PubChem (CID 6006809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).