4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate

C22H14Cl3N3O2S2 — CID 175537940

About 4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate

4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate (PubChem CID 175537940) has the molecular formula C22H14Cl3N3O2S2 and a molecular weight of 522.87 g/mol. Its IUPAC name is 4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate.

Molecular Properties

• Compound Name: 4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate
• PubChem CID: 175537940
• Molecular Formula: C22H14Cl3N3O2S2
• Molecular Weight: 522.87 g/mol
• Exact Mass: 520.96
• IUPAC Name: 4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate
• SMILES: C[n+]1c(-c2ccc([O-])cc2)c(-c2cc(Cl)cc(Cl)c2)c(=O)n2c1SC[C@@H]2c1cnc(Cl)s1
• InChI: InChI=1S/C22H14Cl3N3O2S2/c1-27-19(11-2-4-15(29)5-3-11)18(12-6-13(23)8-14(24)7-12)20(30)28-16(10-31-22(27)28)17-9-26-21(25)32-17/h2-9,16H,10H2,1H3/t16-/m1/s1
• InChIKey: SNPJJFJDAPMOMZ-MRXNPFEDSA-N
• XLogP: 5.19
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.87
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate?

The IUPAC name of 4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate (CID 175537940) is 4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate.

What is the SMILES notation for 4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate?

The canonical SMILES for 4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate is C[n+]1c(-c2ccc([O-])cc2)c(-c2cc(Cl)cc(Cl)c2)c(=O)n2c1SC[C@@H]2c1cnc(Cl)s1.

What is the InChIKey of 4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate?

The InChIKey is SNPJJFJDAPMOMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H14Cl3N3O2S2/c1-27-19(11-2-4-15(29)5-3-11)18(12-6-13(23)8-14(24)7-12)20(30)28-16(10-31-22(27)28)17-9-26-21(25)32-17/h2-9,16H,10H2,1H3/t16-/m1/s1.

What are the key properties of 4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate?

4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate has a molecular weight of 522.87 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(2-chloro-1,3-thiazol-5-yl)-6-(3,5-dichlorophenyl)-8-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-yl]phenolate is sourced from PubChem (CID 175537940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).