methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate

C26H27ClN4O6S — CID 124878362

About methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate

methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate (PubChem CID 124878362) has the molecular formula C26H27ClN4O6S and a molecular weight of 559.04 g/mol. Its IUPAC name is methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
• PubChem CID: 124878362
• Molecular Formula: C26H27ClN4O6S
• Molecular Weight: 559.04 g/mol
• Exact Mass: 558.13
• IUPAC Name: methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
• SMILES: COC(=O)C[C@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)c1c(Cl)nc2sccn12
• InChI: InChI=1S/C26H27ClN4O6S/c1-35-17-5-3-16(4-6-17)30-9-7-29(8-10-30)15-18-13-20(32)23(34)24(37-18)19(14-21(33)36-2)22-25(27)28-26-31(22)11-12-38-26/h3-6,11-13,19,34H,7-10,14-15H2,1-2H3/t19-/m0/s1
• InChIKey: KREGYPVFEBRLPV-IBGZPJMESA-N
• XLogP: 3.73
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.04
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate?

The IUPAC name of methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate (CID 124878362) is methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate.

What is the SMILES notation for methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate?

The canonical SMILES for methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate is COC(=O)C[C@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)c1c(Cl)nc2sccn12.

What is the InChIKey of methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate?

The InChIKey is KREGYPVFEBRLPV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27ClN4O6S/c1-35-17-5-3-16(4-6-17)30-9-7-29(8-10-30)15-18-13-20(32)23(34)24(37-18)19(14-21(33)36-2)22-25(27)28-26-31(22)11-12-38-26/h3-6,11-13,19,34H,7-10,14-15H2,1-2H3/t19-/m0/s1.

What are the key properties of methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate?

methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate has a molecular weight of 559.04 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 124878362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).