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

C11H10Cl3N5O2S — CID 87393629

IUPAC5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid
SMILESClc1ccc2nsnc2c1NC1=NCCN1.O=C(O)C(Cl)Cl
InChIInChI=1S/C9H8ClN5S.C2H2Cl2O2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;3-1(4)2(5)6/h1-2H,3-4H2,(H2,11,12,13);1H,(H,5,6)
InChIKeyFPUCYKDWTAQGBF-UHFFFAOYSA-N
MW382.66 g/mol
LogP2.59
Rot. Bonds2

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

5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid (PubChem CID 87393629) has the molecular formula C11H10Cl3N5O2S and a molecular weight of 382.66 g/mol. Its IUPAC name is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid.

Molecular Properties

Compound Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid
PubChem CID87393629
Molecular FormulaC11H10Cl3N5O2S
Molecular Weight382.66 g/mol
Exact Mass380.96
IUPAC Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid
SMILESClc1ccc2nsnc2c1NC1=NCCN1.O=C(O)C(Cl)Cl
InChIInChI=1S/C9H8ClN5S.C2H2Cl2O2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;3-1(4)2(5)6/h1-2H,3-4H2,(H2,11,12,13);1H,(H,5,6)
InChIKeyFPUCYKDWTAQGBF-UHFFFAOYSA-N
XLogP2.59
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid?
The IUPAC name of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid (CID 87393629) is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid.
What is the SMILES notation for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid?
The canonical SMILES for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid is Clc1ccc2nsnc2c1NC1=NCCN1.O=C(O)C(Cl)Cl.
What is the InChIKey of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid?
The InChIKey is FPUCYKDWTAQGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5S.C2H2Cl2O2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;3-1(4)2(5)6/h1-2H,3-4H2,(H2,11,12,13);1H,(H,5,6).
What are the key properties of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid?
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid has a molecular weight of 382.66 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;2,2-dichloroacetic acid is sourced from PubChem (CID 87393629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).