N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide

C25H35N3O6S2 — CID 178094015

About N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide

N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide (PubChem CID 178094015) has the molecular formula C25H35N3O6S2 and a molecular weight of 537.70 g/mol. Its IUPAC name is N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide
• PubChem CID: 178094015
• Molecular Formula: C25H35N3O6S2
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide
• SMILES: C/C=S(/c1cn2c(-c3cc(NS(=O)(=O)CCC)c(OC)c(OC)c3)cnc2cc1OC)C(C)(C)CO
• InChI: InChI=1S/C25H35N3O6S2/c1-8-10-36(30,31)27-18-11-17(12-21(33-6)24(18)34-7)19-14-26-23-13-20(32-5)22(15-28(19)23)35(9-2)25(3,4)16-29/h9,11-15,27,29H,8,10,16H2,1-7H3
• InChIKey: JWJACASBZXPOGF-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide?

The IUPAC name of N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide (CID 178094015) is N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide?

The canonical SMILES for N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide is C/C=S(/c1cn2c(-c3cc(NS(=O)(=O)CCC)c(OC)c(OC)c3)cnc2cc1OC)C(C)(C)CO.

What is the InChIKey of N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide?

The InChIKey is JWJACASBZXPOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S2/c1-8-10-36(30,31)27-18-11-17(12-21(33-6)24(18)34-7)19-14-26-23-13-20(32-5)22(15-28(19)23)35(9-2)25(3,4)16-29/h9,11-15,27,29H,8,10,16H2,1-7H3.

What are the key properties of N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide?

N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide has a molecular weight of 537.70 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[(E)-ethylidene-(1-hydroxy-2-methylpropan-2-yl)-λ4-sulfanyl]-7-methoxyimidazo[1,2-a]pyridin-3-yl]-2,3-dimethoxyphenyl]propane-1-sulfonamide is sourced from PubChem (CID 178094015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).