Tizanidine hemisuccinate sesquihydrate

C22H28Cl2N10O7S2 — CID 138455009

IUPACbutanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate
SMILESC1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.C(CC(=O)O)C(=O)O.O.O.O
InChIInChI=1S/2C9H8ClN5S.C4H6O4.3H2O/c2*10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;5-3(6)1-2-4(7)8;;;/h2*1-2H,3-4H2,(H2,11,12,13);1-2H2,(H,5,6)(H,7,8);3*1H2
InChIKeyQIDIKQBIRYTZGF-UHFFFAOYSA-N
MW679.60 g/mol
LogP—
Rot. Bonds7

About Tizanidine hemisuccinate sesquihydrate

Tizanidine hemisuccinate sesquihydrate (PubChem CID 138455009) has the molecular formula C22H28Cl2N10O7S2 and a molecular weight of 679.60 g/mol. Its IUPAC name is butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate.

Molecular Properties

Compound NameTizanidine hemisuccinate sesquihydrate
PubChem CID138455009
Molecular FormulaC22H28Cl2N10O7S2
Molecular Weight679.60 g/mol
Exact Mass678.10
IUPAC Namebutanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate
SMILESC1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.C(CC(=O)O)C(=O)O.O.O.O
InChIInChI=1S/2C9H8ClN5S.C4H6O4.3H2O/c2*10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;5-3(6)1-2-4(7)8;;;/h2*1-2H,3-4H2,(H2,11,12,13);1-2H2,(H,5,6)(H,7,8);3*1H2
InChIKeyQIDIKQBIRYTZGF-UHFFFAOYSA-N
XLogP—
TPSA258.00 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms43
Complexity392

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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Related Compounds

Tizanidine EP Impurity F
CID 90989638
5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine
CID 137523243
butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
CID 23725138
acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
CID 46243780
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;propanoic acid
CID 67420726
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hexanoic acid
CID 67421855
bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);hydrochloride
CID 69792465
Tizanidine acetate
CID 86658840
Tizanidine propionate
CID 86658842
Tizanidine hexanoate
CID 86658843
2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
CID 87393038
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid
CID 87393629

Frequently Asked Questions

What is the IUPAC name of Tizanidine hemisuccinate sesquihydrate?
The IUPAC name of Tizanidine hemisuccinate sesquihydrate (CID 138455009) is butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate.
What is the SMILES notation for Tizanidine hemisuccinate sesquihydrate?
The canonical SMILES for Tizanidine hemisuccinate sesquihydrate is C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.C(CC(=O)O)C(=O)O.O.O.O.
What is the InChIKey of Tizanidine hemisuccinate sesquihydrate?
The InChIKey is QIDIKQBIRYTZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8ClN5S.C4H6O4.3H2O/c2*10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;5-3(6)1-2-4(7)8;;;/h2*1-2H,3-4H2,(H2,11,12,13);1-2H2,(H,5,6)(H,7,8);3*1H2.
What are the key properties of Tizanidine hemisuccinate sesquihydrate?
Tizanidine hemisuccinate sesquihydrate has a molecular weight of 679.60 g/mol, XLogP of not available, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for Tizanidine hemisuccinate sesquihydrate is sourced from PubChem (CID 138455009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).