3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one

C26H30FN7O5S2 — CID 136593017

About 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one (PubChem CID 136593017) has the molecular formula C26H30FN7O5S2 and a molecular weight of 603.70 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one
• PubChem CID: 136593017
• Molecular Formula: C26H30FN7O5S2
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.17
• IUPAC Name: 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one
• SMILES: CN1CCN(C(O)Cn2cc(N3CCCS3(=O)=O)n3c(=O)c(O)c(-c4ncc(Cc5ccc(F)cc5)s4)nc23)CC1
• InChI: InChI=1S/C26H30FN7O5S2/c1-30-8-10-31(11-9-30)21(35)16-32-15-20(33-7-2-12-41(33,38)39)34-25(37)23(36)22(29-26(32)34)24-28-14-19(40-24)13-17-3-5-18(27)6-4-17/h3-6,14-15,21,35-36H,2,7-13,16H2,1H3
• InChIKey: LILZPVPMEONPLY-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 136.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one?

The IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one (CID 136593017) is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one.

What is the SMILES notation for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one?

The canonical SMILES for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one is CN1CCN(C(O)Cn2cc(N3CCCS3(=O)=O)n3c(=O)c(O)c(-c4ncc(Cc5ccc(F)cc5)s4)nc23)CC1.

What is the InChIKey of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one?

The InChIKey is LILZPVPMEONPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O5S2/c1-30-8-10-31(11-9-30)21(35)16-32-15-20(33-7-2-12-41(33,38)39)34-25(37)23(36)22(29-26(32)34)24-28-14-19(40-24)13-17-3-5-18(27)6-4-17/h3-6,14-15,21,35-36H,2,7-13,16H2,1H3.

What are the key properties of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one?

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one has a molecular weight of 603.70 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 136593017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).