5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine

C18H16Cl2N10S2 — CID 137523243

IUPAC5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILESC1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl
InChIInChI=1S/2C9H8ClN5S/c2*10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h2*1-2H,3-4H2,(H2,11,12,13)
InChIKeyIPGHZCFCRZILGQ-UHFFFAOYSA-N
MW507.40 g/mol
LogP—
Rot. Bonds4

About 5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine

5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine (PubChem CID 137523243) has the molecular formula C18H16Cl2N10S2 and a molecular weight of 507.40 g/mol. Its IUPAC name is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine
PubChem CID137523243
Molecular FormulaC18H16Cl2N10S2
Molecular Weight507.40 g/mol
Exact Mass506.04
IUPAC Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILESC1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl
InChIInChI=1S/2C9H8ClN5S/c2*10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h2*1-2H,3-4H2,(H2,11,12,13)
InChIKeyIPGHZCFCRZILGQ-UHFFFAOYSA-N
XLogP—
TPSA181.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity300

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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
Tizanidine EP Impurity F
CID 90989638
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 5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine (CID 137523243) is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine is C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.
What is the InChIKey of 5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is IPGHZCFCRZILGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8ClN5S/c2*10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h2*1-2H,3-4H2,(H2,11,12,13).
What are the key properties of 5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine?
5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 507.40 g/mol, XLogP of not available, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Chloro-N-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 137523243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).