[2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate

C29H32FN5O5S — CID 123345271

IUPAC[2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(CC)C13CCC(C=O)(COCC)CC14CC4N23
InChIInChI=1S/C29H32FN5O5S/c1-3-33-26(39)22-24(38)23(37)19(25(32)41-21(31)11-17-5-7-18(30)8-6-17)13-34(22)35-20-12-28(20)14-27(15-36,16-40-4-2)9-10-29(28,33)35/h5-8,13,15,20,31-32,38H,3-4,9-12,14,16H2,1-2H3/b31-21+,32-25-
InChIKeyFKEHYWLKVGTJIL-IHFRXTRBSA-N
MW581.67 g/mol
LogP3.26
Rot. Bonds8

About [2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate

[2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate (PubChem CID 123345271) has the molecular formula C29H32FN5O5S and a molecular weight of 581.67 g/mol. Its IUPAC name is [2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate
PubChem CID123345271
Molecular FormulaC29H32FN5O5S
Molecular Weight581.67 g/mol
Exact Mass581.21
IUPAC Name[2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(CC)C13CCC(C=O)(COCC)CC14CC4N23
InChIInChI=1S/C29H32FN5O5S/c1-3-33-26(39)22-24(38)23(37)19(25(32)41-21(31)11-17-5-7-18(30)8-6-17)13-34(22)35-20-12-28(20)14-27(15-36,16-40-4-2)9-10-29(28,33)35/h5-8,13,15,20,31-32,38H,3-4,9-12,14,16H2,1-2H3/b31-21+,32-25-
InChIKeyFKEHYWLKVGTJIL-IHFRXTRBSA-N
XLogP3.26
TPSA139.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate?
The IUPAC name of [2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate (CID 123345271) is [2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate.
What is the SMILES notation for [2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate?
The canonical SMILES for [2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate is [H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(CC)C13CCC(C=O)(COCC)CC14CC4N23.
What is the InChIKey of [2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate?
The InChIKey is FKEHYWLKVGTJIL-IHFRXTRBSA-N. The full InChI is InChI=1S/C29H32FN5O5S/c1-3-33-26(39)22-24(38)23(37)19(25(32)41-21(31)11-17-5-7-18(30)8-6-17)13-34(22)35-20-12-28(20)14-27(15-36,16-40-4-2)9-10-29(28,33)35/h5-8,13,15,20,31-32,38H,3-4,9-12,14,16H2,1-2H3/b31-21+,32-25-.
What are the key properties of [2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate?
[2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate has a molecular weight of 581.67 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)ethanimidoyl] 15-(ethoxymethyl)-2-ethyl-15-formyl-5-hydroxy-3,6-dioxo-2,9,10-triazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-7-carboximidothioate is sourced from PubChem (CID 123345271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).