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

C11H12ClN5O2S — CID 46243780

IUPACacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILESCC(=O)O.Clc1ccc2nsnc2c1NC1=NCCN1
InChIInChI=1S/C9H8ClN5S.C2H4O2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;1-2(3)4/h1-2H,3-4H2,(H2,11,12,13);1H3,(H,3,4)
InChIKeyCCBDNWRPEUBWMB-UHFFFAOYSA-N
MW313.77 g/mol
LogP1.81
Rot. Bonds1

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

acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 46243780) has the molecular formula C11H12ClN5O2S and a molecular weight of 313.77 g/mol. Its IUPAC name is acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Nameacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
PubChem CID46243780
Molecular FormulaC11H12ClN5O2S
Molecular Weight313.77 g/mol
Exact Mass313.04
IUPAC Nameacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILESCC(=O)O.Clc1ccc2nsnc2c1NC1=NCCN1
InChIInChI=1S/C9H8ClN5S.C2H4O2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;1-2(3)4/h1-2H,3-4H2,(H2,11,12,13);1H3,(H,3,4)
InChIKeyCCBDNWRPEUBWMB-UHFFFAOYSA-N
XLogP1.81
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine (CID 46243780) is acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine is CC(=O)O.Clc1ccc2nsnc2c1NC1=NCCN1.
What is the InChIKey of acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is CCBDNWRPEUBWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5S.C2H4O2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;1-2(3)4/h1-2H,3-4H2,(H2,11,12,13);1H3,(H,3,4).
What are the key properties of acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 313.77 g/mol, XLogP of 1.81, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 46243780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).