[4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate

C152H159F2N13O21S4 — CID 172930855

About [4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate

[4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate (PubChem CID 172930855) has the molecular formula C152H159F2N13O21S4 and a molecular weight of 2670.28 g/mol. Its IUPAC name is [4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate
• PubChem CID: 172930855
• Molecular Formula: C152H159F2N13O21S4
• Molecular Weight: 2670.28 g/mol
• Exact Mass: 2668.06
• IUPAC Name: [4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate
• SMILES: C=C(C)C(=O)OCCCOc1ccc2cc(C(=O)Oc3ccc(/C=C/C(=O)Oc4ccc(C)cc4/C=N/N(CCCCCCCCCCCC)c4nc5cccnc5s4)cc3C)ccc2c1.CCCCN(/N=C/c1cc(C)ccc1OC(=O)c1ccc(OC(=O)c2ccc3cc(OCCCCCCS)ccc3c2)c(F)c1)c1nc2cccnc2s1.[C-]#[N+]CCCCN(/N=C/c1cc(C(=O)OC2CCC(CCC)CC2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3cc(OCCCOCC4CCC5OC5C4)ccc3c2)c(F)c1)c1nc2cccnc2s1
• InChI: InChI=1S/C56H58FN5O9S.C54H60N4O7S.C42H41FN4O5S2/c1-3-8-36-10-18-44(19-11-36)68-53(63)41-16-22-48(43(31-41)34-60-62(26-5-4-24-58-2)56-61-47-9-6-25-59-52(47)72-56)70-55(65)42-17-23-49(46(57)33-42)71-54(64)40-14-13-39-32-45(20-15-38(39)30-40)67-28-7-27-66-35-37-12-21-50-51(29-37)69-50;1-6-7-8-9-10-11-12-13-14-15-30-58(54-57-47-18-16-29-55-51(47)66-54)56-37-45-33-39(4)19-26-49(45)64-50(59)28-21-41-20-27-48(40(5)34-41)65-53(61)44-23-22-43-36-46(25-24-42(43)35-44)62-31-17-32-63-52(60)38(2)3;1-3-4-20-47(42-46-36-10-9-19-44-39(36)54-42)45-27-33-23-28(2)11-17-37(33)51-41(49)32-15-18-38(35(43)26-32)52-40(48)31-13-12-30-25-34(16-14-29(30)24-31)50-21-7-5-6-8-22-53/h6,9,13-17,20,22-23,25,30-34,36-37,44,50-51H,3-5,7-8,10-12,18-19,21,24,26-29,35H2,1H3;16,18-29,33-37H,2,6-15,17,30-32H2,1,3-5H3;9-19,23-27,53H,3-8,20-22H2,1-2H3/b60-34+;28-21+,56-37+;45-27+
• InChIKey: WDQZRZJRRNRLFP-IGTXVITGSA-N
• XLogP: 35.02
• TPSA: 388.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 64
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2670.28
LogP ≤ 5	35.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate?

The IUPAC name of [4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate (CID 172930855) is [4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate.

What is the SMILES notation for [4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate?

The canonical SMILES for [4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate is C=C(C)C(=O)OCCCOc1ccc2cc(C(=O)Oc3ccc(/C=C/C(=O)Oc4ccc(C)cc4/C=N/N(CCCCCCCCCCCC)c4nc5cccnc5s4)cc3C)ccc2c1.CCCCN(/N=C/c1cc(C)ccc1OC(=O)c1ccc(OC(=O)c2ccc3cc(OCCCCCCS)ccc3c2)c(F)c1)c1nc2cccnc2s1.[C-]#[N+]CCCCN(/N=C/c1cc(C(=O)OC2CCC(CCC)CC2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3cc(OCCCOCC4CCC5OC5C4)ccc3c2)c(F)c1)c1nc2cccnc2s1.

What is the InChIKey of [4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate?

The InChIKey is WDQZRZJRRNRLFP-IGTXVITGSA-N. The full InChI is InChI=1S/C56H58FN5O9S.C54H60N4O7S.C42H41FN4O5S2/c1-3-8-36-10-18-44(19-11-36)68-53(63)41-16-22-48(43(31-41)34-60-62(26-5-4-24-58-2)56-61-47-9-6-25-59-52(47)72-56)70-55(65)42-17-23-49(46(57)33-42)71-54(64)40-14-13-39-32-45(20-15-38(39)30-40)67-28-7-27-66-35-37-12-21-50-51(29-37)69-50;1-6-7-8-9-10-11-12-13-14-15-30-58(54-57-47-18-16-29-55-51(47)66-54)56-37-45-33-39(4)19-26-49(45)64-50(59)28-21-41-20-27-48(40(5)34-41)65-53(61)44-23-22-43-36-46(25-24-42(43)35-44)62-31-17-32-63-52(60)38(2)3;1-3-4-20-47(42-46-36-10-9-19-44-39(36)54-42)45-27-33-23-28(2)11-17-37(33)51-41(49)32-15-18-38(35(43)26-32)52-40(48)31-13-12-30-25-34(16-14-29(30)24-31)50-21-7-5-6-8-22-53/h6,9,13-17,20,22-23,25,30-34,36-37,44,50-51H,3-5,7-8,10-12,18-19,21,24,26-29,35H2,1H3;16,18-29,33-37H,2,6-15,17,30-32H2,1,3-5H3;9-19,23-27,53H,3-8,20-22H2,1-2H3/b60-34+;28-21+,56-37+;45-27+.

What are the key properties of [4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate?

[4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate has a molecular weight of 2670.28 g/mol, XLogP of 35.02, 64 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(E)-[butyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]carbonyl-2-fluorophenyl] 6-(6-sulfanylhexoxy)naphthalene-2-carboxylate;[4-[(E)-3-[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-methylphenoxy]-3-oxoprop-1-enyl]-2-methylphenyl] 6-[3-(2-methylprop-2-enoyloxy)propoxy]naphthalene-2-carboxylate;[2-fluoro-4-[2-[(E)-[4-isocyanobutyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)oxycarbonylphenoxy]carbonylphenyl] 6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 172930855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).