[5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium

C29H30FN4O2S+ — CID 4508086

About [5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium

[5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium (PubChem CID 4508086) has the molecular formula C29H30FN4O2S+ and a molecular weight of 517.65 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium.

Molecular Properties

• Compound Name: [5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium
• PubChem CID: 4508086
• Molecular Formula: C29H30FN4O2S+
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.21
• IUPAC Name: [5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)N2C(=N1)SCC2(O)[NH+](c1ccccc1)C(C)C
• InChI: InChI=1S/C29H29FN4O2S/c1-19(2)33(24-12-8-5-9-13-24)29(36)18-37-28-31-20(3)25(27(35)32-23-10-6-4-7-11-23)26(34(28)29)21-14-16-22(30)17-15-21/h4-17,19,26,36H,18H2,1-3H3,(H,32,35)/p+1
• InChIKey: GKCRYVFEJLWGGE-UHFFFAOYSA-O
• XLogP: 4.47
• TPSA: 69.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium?

The IUPAC name of [5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium (CID 4508086) is [5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium.

What is the SMILES notation for [5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium?

The canonical SMILES for [5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)N2C(=N1)SCC2(O)[NH+](c1ccccc1)C(C)C.

What is the InChIKey of [5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium?

The InChIKey is GKCRYVFEJLWGGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29FN4O2S/c1-19(2)33(24-12-8-5-9-13-24)29(36)18-37-28-31-20(3)25(27(35)32-23-10-6-4-7-11-23)26(34(28)29)21-14-16-22(30)17-15-21/h4-17,19,26,36H,18H2,1-3H3,(H,32,35)/p+1.

What are the key properties of [5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium?

[5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium has a molecular weight of 517.65 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-fluorophenyl)-3-hydroxy-7-methyl-6-(phenylcarbamoyl)-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-phenyl-propan-2-ylazanium is sourced from PubChem (CID 4508086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).