butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate

C22H28Cl2N10O7S2 — CID 138455009

IUPACbutanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate
SMILESClc1ccc2nsnc2c1NC1=NCCN1.Clc1ccc2nsnc2c1NC1=NCCN1.O.O.O.O=C(O)CCC(=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
MW679.57 g/mol
LogP0.89
Rot. Bonds5

About butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate

butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate (PubChem CID 138455009) has the molecular formula C22H28Cl2N10O7S2 and a molecular weight of 679.57 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 Namebutanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate
PubChem CID138455009
Molecular FormulaC22H28Cl2N10O7S2
Molecular Weight679.57 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
SMILESClc1ccc2nsnc2c1NC1=NCCN1.Clc1ccc2nsnc2c1NC1=NCCN1.O.O.O.O=C(O)CCC(=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
XLogP0.89
TPSA293.50 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.57
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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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 butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate?
The IUPAC name of butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate (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 butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate?
The canonical SMILES for butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate is Clc1ccc2nsnc2c1NC1=NCCN1.Clc1ccc2nsnc2c1NC1=NCCN1.O.O.O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate?
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 butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate?
butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate has a molecular weight of 679.57 g/mol, XLogP of 0.89, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine);trihydrate is sourced from PubChem (CID 138455009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).