[3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate

C86H90N20O21S19 — CID 161277923

IUPAC[3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate
SMILESCC(SC(=O)n1cccn1)C(=O)OCC(C)(COC(=O)C(C)SC(=S)n1cccn1)COC(=O)C(C)SC(=S)n1cccn1.CC(SC(=S)n1cccn1)C(=O)OCC(COC(=O)C(C)SC(=S)n1cccn1)(COC(=O)C(C)SC(=S)n1cccn1)COC(=O)C(C)SC(=S)n1cccn1.CC(SC(=S)n1cccn1)C(=O)Oc1cc(OC(=O)C(C)SC(=S)n2cccn2)cc(OC(=O)C(C)SC(=S)n2cccn2)c1
InChIInChI=1S/C33H36N8O8S8.C27H24N6O6S6.C26H30N6O7S5/c1-21(54-29(50)38-13-5-9-34-38)25(42)46-17-33(18-47-26(43)22(2)55-30(51)39-14-6-10-35-39,19-48-27(44)23(3)56-31(52)40-15-7-11-36-40)20-49-28(45)24(4)57-32(53)41-16-8-12-37-41;1-16(43-25(40)31-10-4-7-28-31)22(34)37-19-13-20(38-23(35)17(2)44-26(41)32-11-5-8-29-32)15-21(14-19)39-24(36)18(3)45-27(42)33-12-6-9-30-33;1-17(42-23(36)30-11-5-8-27-30)20(33)37-14-26(4,15-38-21(34)18(2)43-24(40)31-12-6-9-28-31)16-39-22(35)19(3)44-25(41)32-13-7-10-29-32/h5-16,21-24H,17-20H2,1-4H3;4-18H,1-3H3;5-13,17-19H,14-16H2,1-4H3
InChIKeyVERMGVNJOOAPSM-UHFFFAOYSA-N
MW2349.06 g/mol
LogP13.52
Rot. Bonds37

About [3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate

[3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate (PubChem CID 161277923) has the molecular formula C86H90N20O21S19 and a molecular weight of 2349.06 g/mol. Its IUPAC name is [3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate.

Molecular Properties

Compound Name[3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate
PubChem CID161277923
Molecular FormulaC86H90N20O21S19
Molecular Weight2349.06 g/mol
Exact Mass2346.13
IUPAC Name[3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate
SMILESCC(SC(=O)n1cccn1)C(=O)OCC(C)(COC(=O)C(C)SC(=S)n1cccn1)COC(=O)C(C)SC(=S)n1cccn1.CC(SC(=S)n1cccn1)C(=O)OCC(COC(=O)C(C)SC(=S)n1cccn1)(COC(=O)C(C)SC(=S)n1cccn1)COC(=O)C(C)SC(=S)n1cccn1.CC(SC(=S)n1cccn1)C(=O)Oc1cc(OC(=O)C(C)SC(=S)n2cccn2)cc(OC(=O)C(C)SC(=S)n2cccn2)c1
InChIInChI=1S/C33H36N8O8S8.C27H24N6O6S6.C26H30N6O7S5/c1-21(54-29(50)38-13-5-9-34-38)25(42)46-17-33(18-47-26(43)22(2)55-30(51)39-14-6-10-35-39,19-48-27(44)23(3)56-31(52)40-15-7-11-36-40)20-49-28(45)24(4)57-32(53)41-16-8-12-37-41;1-16(43-25(40)31-10-4-7-28-31)22(34)37-19-13-20(38-23(35)17(2)44-26(41)32-11-5-8-29-32)15-21(14-19)39-24(36)18(3)45-27(42)33-12-6-9-30-33;1-17(42-23(36)30-11-5-8-27-30)20(33)37-14-26(4,15-38-21(34)18(2)43-24(40)31-12-6-9-28-31)16-39-22(35)19(3)44-25(41)32-13-7-10-29-32/h5-16,21-24H,17-20H2,1-4H3;4-18H,1-3H3;5-13,17-19H,14-16H2,1-4H3
InChIKeyVERMGVNJOOAPSM-UHFFFAOYSA-N
XLogP13.52
TPSA458.27 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds37
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002349.06
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate?
The IUPAC name of [3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate (CID 161277923) is [3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate.
What is the SMILES notation for [3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate?
The canonical SMILES for [3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate is CC(SC(=O)n1cccn1)C(=O)OCC(C)(COC(=O)C(C)SC(=S)n1cccn1)COC(=O)C(C)SC(=S)n1cccn1.CC(SC(=S)n1cccn1)C(=O)OCC(COC(=O)C(C)SC(=S)n1cccn1)(COC(=O)C(C)SC(=S)n1cccn1)COC(=O)C(C)SC(=S)n1cccn1.CC(SC(=S)n1cccn1)C(=O)Oc1cc(OC(=O)C(C)SC(=S)n2cccn2)cc(OC(=O)C(C)SC(=S)n2cccn2)c1.
What is the InChIKey of [3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate?
The InChIKey is VERMGVNJOOAPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O8S8.C27H24N6O6S6.C26H30N6O7S5/c1-21(54-29(50)38-13-5-9-34-38)25(42)46-17-33(18-47-26(43)22(2)55-30(51)39-14-6-10-35-39,19-48-27(44)23(3)56-31(52)40-15-7-11-36-40)20-49-28(45)24(4)57-32(53)41-16-8-12-37-41;1-16(43-25(40)31-10-4-7-28-31)22(34)37-19-13-20(38-23(35)17(2)44-26(41)32-11-5-8-29-32)15-21(14-19)39-24(36)18(3)45-27(42)33-12-6-9-30-33;1-17(42-23(36)30-11-5-8-27-30)20(33)37-14-26(4,15-38-21(34)18(2)43-24(40)31-12-6-9-28-31)16-39-22(35)19(3)44-25(41)32-13-7-10-29-32/h5-16,21-24H,17-20H2,1-4H3;4-18H,1-3H3;5-13,17-19H,14-16H2,1-4H3.
What are the key properties of [3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate?
[3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate has a molecular weight of 2349.06 g/mol, XLogP of 13.52, 37 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate is sourced from PubChem (CID 161277923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).