N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide

C16H14ClFN6O5S — CID 139520814

IUPACN-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1nonc1OCCNC(=O)CC1SC(=O)NC1=O
InChIInChI=1S/C16H14ClFN6O5S/c17-8-5-7(1-2-9(8)18)21-13(19)12-15(24-29-23-12)28-4-3-20-11(25)6-10-14(26)22-16(27)30-10/h1-2,5,10H,3-4,6H2,(H2,19,21)(H,20,25)(H,22,26,27)
InChIKeyRWNDZKZLXIDUSR-UHFFFAOYSA-N
MW456.84 g/mol
LogP1.14
Rot. Bonds8

About N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide

N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide (PubChem CID 139520814) has the molecular formula C16H14ClFN6O5S and a molecular weight of 456.84 g/mol. Its IUPAC name is N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide
PubChem CID139520814
Molecular FormulaC16H14ClFN6O5S
Molecular Weight456.84 g/mol
Exact Mass456.04
IUPAC NameN-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1nonc1OCCNC(=O)CC1SC(=O)NC1=O
InChIInChI=1S/C16H14ClFN6O5S/c17-8-5-7(1-2-9(8)18)21-13(19)12-15(24-29-23-12)28-4-3-20-11(25)6-10-14(26)22-16(27)30-10/h1-2,5,10H,3-4,6H2,(H2,19,21)(H,20,25)(H,22,26,27)
InChIKeyRWNDZKZLXIDUSR-UHFFFAOYSA-N
XLogP1.14
TPSA161.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.84
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide?
The IUPAC name of N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide (CID 139520814) is N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide.
What is the SMILES notation for N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide?
The canonical SMILES for N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide is N/C(=N\c1ccc(F)c(Cl)c1)c1nonc1OCCNC(=O)CC1SC(=O)NC1=O.
What is the InChIKey of N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide?
The InChIKey is RWNDZKZLXIDUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN6O5S/c17-8-5-7(1-2-9(8)18)21-13(19)12-15(24-29-23-12)28-4-3-20-11(25)6-10-14(26)22-16(27)30-10/h1-2,5,10H,3-4,6H2,(H2,19,21)(H,20,25)(H,22,26,27).
What are the key properties of N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide?
N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide has a molecular weight of 456.84 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide is sourced from PubChem (CID 139520814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).