(2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol

C26H36FN5O5S2 — CID 178094073

About (2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol

(2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol (PubChem CID 178094073) has the molecular formula C26H36FN5O5S2 and a molecular weight of 581.74 g/mol. Its IUPAC name is (2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol
• PubChem CID: 178094073
• Molecular Formula: C26H36FN5O5S2
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.21
• IUPAC Name: (2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol
• SMILES: CC=S(C/C=N\NC)Nc1cc(-c2cnc3cc(OC[C@H](C)O)c(S(=O)(=O)C(C)(C)C)cn23)cc(F)c1OC
• InChI: InChI=1S/C26H36FN5O5S2/c1-8-38(10-9-30-28-6)31-20-12-18(11-19(27)25(20)36-7)21-14-29-24-13-22(37-16-17(2)33)23(15-32(21)24)39(34,35)26(3,4)5/h8-9,11-15,17,28,31,33H,10,16H2,1-7H3/b30-9-/t17-,38?/m0/s1
• InChIKey: BYJVYTACQAAEPA-DEWOQBTNSA-N
• XLogP: 4.10
• TPSA: 126.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol?

The IUPAC name of (2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol (CID 178094073) is (2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol.

What is the SMILES notation for (2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol?

The canonical SMILES for (2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol is CC=S(C/C=N\NC)Nc1cc(-c2cnc3cc(OC[C@H](C)O)c(S(=O)(=O)C(C)(C)C)cn23)cc(F)c1OC.

What is the InChIKey of (2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol?

The InChIKey is BYJVYTACQAAEPA-DEWOQBTNSA-N. The full InChI is InChI=1S/C26H36FN5O5S2/c1-8-38(10-9-30-28-6)31-20-12-18(11-19(27)25(20)36-7)21-14-29-24-13-22(37-16-17(2)33)23(15-32(21)24)39(34,35)26(3,4)5/h8-9,11-15,17,28,31,33H,10,16H2,1-7H3/b30-9-/t17-,38?/m0/s1.

What are the key properties of (2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol?

(2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol has a molecular weight of 581.74 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-tert-butylsulfonyl-3-[3-[[ethylidene-[(2Z)-2-(methylhydrazinylidene)ethyl]-λ4-sulfanyl]amino]-5-fluoro-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropan-2-ol is sourced from PubChem (CID 178094073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).