(3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium

C22H21Cl2FN7OS+ — CID 175273783

IUPAC(3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium
SMILESO=C(N=[N+]=NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H21Cl2FN7OS/c23-17-12-16(13-18(24)14-17)21(33)28-30-26-5-6-31-7-9-32(10-8-31)22-27-20(29-34-22)11-15-1-3-19(25)4-2-15/h1-4,12-14H,5-11H2/q+1
InChIKeyWEBFFKYIDYFTIF-UHFFFAOYSA-N
MW521.43 g/mol
LogP4.51
Rot. Bonds7

About (3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium

(3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium (PubChem CID 175273783) has the molecular formula C22H21Cl2FN7OS+ and a molecular weight of 521.43 g/mol. Its IUPAC name is (3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium.

Molecular Properties

Compound Name(3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium
PubChem CID175273783
Molecular FormulaC22H21Cl2FN7OS+
Molecular Weight521.43 g/mol
Exact Mass520.09
IUPAC Name(3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium
SMILESO=C(N=[N+]=NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H21Cl2FN7OS/c23-17-12-16(13-18(24)14-17)21(33)28-30-26-5-6-31-7-9-32(10-8-31)22-27-20(29-34-22)11-15-1-3-19(25)4-2-15/h1-4,12-14H,5-11H2/q+1
InChIKeyWEBFFKYIDYFTIF-UHFFFAOYSA-N
XLogP4.51
TPSA88.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium?
The IUPAC name of (3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium (CID 175273783) is (3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium.
What is the SMILES notation for (3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium?
The canonical SMILES for (3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium is O=C(N=[N+]=NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium?
The InChIKey is WEBFFKYIDYFTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN7OS/c23-17-12-16(13-18(24)14-17)21(33)28-30-26-5-6-31-7-9-32(10-8-31)22-27-20(29-34-22)11-15-1-3-19(25)4-2-15/h1-4,12-14H,5-11H2/q+1.
What are the key properties of (3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium?
(3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium has a molecular weight of 521.43 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorobenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium is sourced from PubChem (CID 175273783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).