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

C11H11Cl2N5O2S — CID 87393038

IUPAC2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILESClc1ccc2nsnc2c1NC1=NCCN1.O=C(O)CCl
InChIInChI=1S/C9H8ClN5S.C2H3ClO2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;3-1-2(4)5/h1-2H,3-4H2,(H2,11,12,13);1H2,(H,4,5)
InChIKeyZMQVQYWOFKLHPZ-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.03
Rot. Bonds2

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

2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 87393038) has the molecular formula C11H11Cl2N5O2S and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
PubChem CID87393038
Molecular FormulaC11H11Cl2N5O2S
Molecular Weight348.22 g/mol
Exact Mass347.00
IUPAC Name2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILESClc1ccc2nsnc2c1NC1=NCCN1.O=C(O)CCl
InChIInChI=1S/C9H8ClN5S.C2H3ClO2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;3-1-2(4)5/h1-2H,3-4H2,(H2,11,12,13);1H2,(H,4,5)
InChIKeyZMQVQYWOFKLHPZ-UHFFFAOYSA-N
XLogP2.03
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.03
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 2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine (CID 87393038) is 2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine is Clc1ccc2nsnc2c1NC1=NCCN1.O=C(O)CCl.
What is the InChIKey of 2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is ZMQVQYWOFKLHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5S.C2H3ClO2/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;3-1-2(4)5/h1-2H,3-4H2,(H2,11,12,13);1H2,(H,4,5).
What are the key properties of 2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 348.22 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 87393038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).