Tizanidine EP Impurity F

C16H11Cl2N9S2 — CID 90989638

IUPAC1,2-bis(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-(4,5-dihydro-1H-imidazol-2-yl)guanidine
SMILESC1CN=C(N1)N(C2=C(C=CC3=NSN=C32)Cl)C(=NC4=C(C=CC5=NSN=C54)Cl)N
InChIInChI=1S/C16H11Cl2N9S2/c17-7-1-3-9-12(25-28-23-9)11(7)22-15(19)27(16-20-5-6-21-16)14-8(18)2-4-10-13(14)26-29-24-10/h1-4H,5-6H2,(H2,19,22)(H,20,21)
InChIKeyAMVAMDQMQCTPQD-UHFFFAOYSA-N
MW464.40 g/mol
LogP2.80
Rot. Bonds4

About Tizanidine EP Impurity F

Tizanidine EP Impurity F (PubChem CID 90989638) has the molecular formula C16H11Cl2N9S2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 1,2-bis(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-(4,5-dihydro-1H-imidazol-2-yl)guanidine.

Molecular Properties

Compound NameTizanidine EP Impurity F
PubChem CID90989638
Molecular FormulaC16H11Cl2N9S2
Molecular Weight464.40 g/mol
Exact Mass463.00
IUPAC Name1,2-bis(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-(4,5-dihydro-1H-imidazol-2-yl)guanidine
SMILESC1CN=C(N1)N(C2=C(C=CC3=NSN=C32)Cl)C(=NC4=C(C=CC5=NSN=C54)Cl)N
InChIInChI=1S/C16H11Cl2N9S2/c17-7-1-3-9-12(25-28-23-9)11(7)22-15(19)27(16-20-5-6-21-16)14-8(18)2-4-10-13(14)26-29-24-10/h1-4H,5-6H2,(H2,19,22)(H,20,21)
InChIKeyAMVAMDQMQCTPQD-UHFFFAOYSA-N
XLogP2.80
TPSA174.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity683

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Tizanidine
CID 5487
Tizanidine Hydrochloride
CID 114869
Tizanidin e
CID 16413927
2,1,3-Benzothiadiazol-4-amine, 5,7-dichloro-N-(4,5-dihydro-1H-imidazol-2-yl)-
CID 3039837
Hydroxy tizanidine, (+-)-
CID 46781916
2-[(5-Chloro-2,1,3-benzothiadiazol-4-yl)amino]imidazolidinium chloride
CID 139061238
5-Chloro-N-[(4,4,5,5-~2~H_4_)-4,5-dihydro-1H-imidazol-2-yl]-2,1,3-benzothiadiazol-4-amine--hydrogen chloride (1/1)
CID 45359118
5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine
CID 137523243
Tizanidine-d4
CID 44539519
Tizanidine hemisuccinate sesquihydrate
CID 138455009
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hydron;chloride
CID 91980568
1-(2-Aminoethyl)-3-(5-chlorobenzo[c][1,2,5]thiadiazol-4-yl)thiourea
CID 125351710

Frequently Asked Questions

What is the IUPAC name of Tizanidine EP Impurity F?
The IUPAC name of Tizanidine EP Impurity F (CID 90989638) is 1,2-bis(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-(4,5-dihydro-1H-imidazol-2-yl)guanidine.
What is the SMILES notation for Tizanidine EP Impurity F?
The canonical SMILES for Tizanidine EP Impurity F is C1CN=C(N1)N(C2=C(C=CC3=NSN=C32)Cl)C(=NC4=C(C=CC5=NSN=C54)Cl)N.
What is the InChIKey of Tizanidine EP Impurity F?
The InChIKey is AMVAMDQMQCTPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N9S2/c17-7-1-3-9-12(25-28-23-9)11(7)22-15(19)27(16-20-5-6-21-16)14-8(18)2-4-10-13(14)26-29-24-10/h1-4H,5-6H2,(H2,19,22)(H,20,21).
What are the key properties of Tizanidine EP Impurity F?
Tizanidine EP Impurity F has a molecular weight of 464.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tizanidine EP Impurity F is sourced from PubChem (CID 90989638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).