6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

C37H39ClN6O6S2 — CID 74071799

About 6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide (PubChem CID 74071799) has the molecular formula C37H39ClN6O6S2 and a molecular weight of 763.34 g/mol. Its IUPAC name is 6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
• PubChem CID: 74071799
• Molecular Formula: C37H39ClN6O6S2
• Molecular Weight: 763.34 g/mol
• Exact Mass: 762.21
• IUPAC Name: 6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
• SMILES: COc1ccc(C(CCCNS(=O)(=O)c2c(Cl)nc3sccn23)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C37H39ClN6O6S2/c1-24(25-9-5-4-6-10-25)41-17-19-42(20-18-41)29-12-7-11-27-32(29)35(46)44(34(27)45)28(26-14-15-30(49-2)31(23-26)50-3)13-8-16-39-52(47,48)36-33(38)40-37-43(36)21-22-51-37/h4-7,9-12,14-15,21-24,28,39H,8,13,16-20H2,1-3H3
• InChIKey: FTKQGDRCFFNQOK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 125.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.34
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?

The IUPAC name of 6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide (CID 74071799) is 6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide.

What is the SMILES notation for 6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?

The canonical SMILES for 6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide is COc1ccc(C(CCCNS(=O)(=O)c2c(Cl)nc3sccn23)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.

What is the InChIKey of 6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?

The InChIKey is FTKQGDRCFFNQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN6O6S2/c1-24(25-9-5-4-6-10-25)41-17-19-42(20-18-41)29-12-7-11-27-32(29)35(46)44(34(27)45)28(26-14-15-30(49-2)31(23-26)50-3)13-8-16-39-52(47,48)36-33(38)40-37-43(36)21-22-51-37/h4-7,9-12,14-15,21-24,28,39H,8,13,16-20H2,1-3H3.

What are the key properties of 6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?

6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide has a molecular weight of 763.34 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide is sourced from PubChem (CID 74071799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).