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

C24H28ClN3O3S — CID 45125550

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

(3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride (PubChem CID 45125550) has the molecular formula C24H28ClN3O3S and a molecular weight of 474.03 g/mol. Its IUPAC name is (3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride.

Molecular Properties

• Compound Name: (3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride
• PubChem CID: 45125550
• Molecular Formula: C24H28ClN3O3S
• Molecular Weight: 474.03 g/mol
• Exact Mass: 473.15
• IUPAC Name: (3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride
• SMILES: COC(=O)C1=C(C)N=C2SCC(O)([NH+](c3ccccc3)C(C)C)N2C1c1ccccc1.[Cl-]
• InChI: InChI=1S/C24H27N3O3S.ClH/c1-16(2)26(19-13-9-6-10-14-19)24(29)15-31-23-25-17(3)20(22(28)30-4)21(27(23)24)18-11-7-5-8-12-18;/h5-14,16,21,29H,15H2,1-4H3;1H
• InChIKey: KMMOIHPGKTXOBQ-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 66.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.03
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride?

The IUPAC name of (3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride (CID 45125550) is (3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride.

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

The canonical SMILES for (3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride is COC(=O)C1=C(C)N=C2SCC(O)([NH+](c3ccccc3)C(C)C)N2C1c1ccccc1.[Cl-].

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

The InChIKey is KMMOIHPGKTXOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S.ClH/c1-16(2)26(19-13-9-6-10-14-19)24(29)15-31-23-25-17(3)20(22(28)30-4)21(27(23)24)18-11-7-5-8-12-18;/h5-14,16,21,29H,15H2,1-4H3;1H.

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

(3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride has a molecular weight of 474.03 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride is sourced from PubChem (CID 45125550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).